FMODB

FMODB: The database of quantum mechanical data based on the FMO method

Last updated: 2024-07-23

All entries: 37478

Number of unique PDB entries: 7783

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FMODB ID: 1NZ8Z

Calculation Name: 4I43-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I43

Chain ID: B

ChEMBL ID:

UniProt ID: P32357

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:


IFIE MAP

IFIE Diagram


Modeling method
Optimization MOE:Amber10:EHT
Restraint OptAll
Protonation MOE:Protonate 3D
Complement MOE:Structure Preparation
Water No
Procedure Auto-FMO protocol ver. 2.20220422
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 1416
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -52373474.926386
FMO2-HF: Nuclear repulsion 51803809.247347
FMO2-HF: Total energy -569665.679039
FMO2-MP2: Total energy -571344.750565


3D Structure
Snapshot
 
Ligand structure

ligand structure
Ligand Interaction
ligand interaction
Ligand binding energy
"
IFIE [kcal/mol] PIEDA [kcal/mol] Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level. ESElectro static interaction energy. EXExchange-repulsion energy. CT+mixCharge transfer and mixing terms energy. DI(MP2)Dispersion energy. q(I=>J)Charge transfer value from I to J fragments.
N/AN/AN/AN/AN/AN/A


Interactive mode: IFIE and PIEDA for fragment #1(B:882:GLY)


Summations of interaction energy for fragment #1(B:882:GLY)
IFIE [kcal/mol] PIEDA [kcal/mol] Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level. ESElectro static interaction energy. EXExchange-repulsion energy. CT+mixCharge transfer and mixing terms energy. DI(MP2)Dispersion energy. q(I=>J)Charge transfer value from I to J fragments.
-2.521.9242.385-2.734-4.0950.001
Interaction energy analysis for fragmet #1(B:882:GLY)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.087 / q_NPA : 0.036
Distance from base fragment(s) [Å]
Dist
Interaction energy by IFIE and PIEDA
[kcal/mol]
| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >
Fragment charge [e]
FCHARGE q_Mulliken
q_NPA q(I=>J)
Residue
Res #    RES   
Sort
Graph Options
X Axis Label
Y Axis Max Y Axis Min
Display   
frag_NumFragment number. ChainChain species. Res #Residue number. RES3-letter code of amino acid residue, ligand and solvent molecule. FCHARGEFormal charge [e]. q_MullikenFragment charge evaluated by Mulliken charge [e]. q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. DISTDistance from Ligand [Å]. TotalIFIE at MP2 level [kcal/mol]. ESElectro static interaction energy by PIEDA [kcal/mol]. EXExchange-repulsion energy by PIEDA [kcal/mol]. CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. DI(MP2)Dispersion energy by PIEDA [kcal/mol]. q(I=>J)Charge transfer value from I to J fragmens [e].
3B884GLY00.0220.0113.474-0.0841.779-0.003-1.013-0.8470.001
4B885VAL00.0930.0332.949-1.169-0.2020.599-0.523-1.0430.006
5B886MET0-0.0210.0085.328-0.680-0.580-0.001-0.010-0.0880.000
6B887VAL0-0.011-0.0077.249-0.338-0.3380.0000.0000.0000.000
7B888GLU-1-0.902-0.9478.2270.4610.4610.0000.0000.0000.000
8B889TRP00.0170.0089.165-0.131-0.1310.0000.0000.0000.000
9B890LEU0-0.032-0.01910.991-0.140-0.1400.0000.0000.0000.000
10B891GLU-1-0.899-0.94512.7980.0520.0520.0000.0000.0000.000
11B892SER0-0.080-0.04213.700-0.036-0.0360.0000.0000.0000.000
12B893ARG10.7830.87414.536-0.382-0.3820.0000.0000.0000.000
13B894SER0-0.026-0.00817.115-0.034-0.0340.0000.0000.0000.000
14B895PHE0-0.021-0.00116.139-0.017-0.0170.0000.0000.0000.000
15B896SER00.0270.01618.076-0.028-0.0280.0000.0000.0000.000
16B897PRO00.0000.00217.0060.0070.0070.0000.0000.0000.000
17B898ILE0-0.018-0.00718.886-0.014-0.0140.0000.0000.0000.000
18B899PRO00.0090.01120.930-0.010-0.0100.0000.0000.0000.000
19B900PHE0-0.0050.00323.5180.0060.0060.0000.0000.0000.000
20B901PRO00.0030.01925.3230.0000.0000.0000.0000.0000.000
21B902PRO00.0240.00227.992-0.006-0.0060.0000.0000.0000.000
22B903LEU00.0180.02031.1830.0020.0020.0000.0000.0000.000
23B904THR00.0410.01834.4220.0010.0010.0000.0000.0000.000
24B905TYR0-0.064-0.05527.9360.0010.0010.0000.0000.0000.000
25B906LYS11.0171.00233.016-0.061-0.0610.0000.0000.0000.000
26B907ASN00.0070.00030.068-0.004-0.0040.0000.0000.0000.000
27B908ASP-1-0.752-0.84031.2870.0470.0470.0000.0000.0000.000
28B909THR0-0.014-0.02532.9220.0020.0020.0000.0000.0000.000
29B910LYS10.8480.90534.141-0.045-0.0450.0000.0000.0000.000
30B911ILE0-0.021-0.01328.2210.0030.0030.0000.0000.0000.000
31B912LEU00.0220.00731.2250.0020.0020.0000.0000.0000.000
32B913VAL00.0100.00833.0590.0000.0000.0000.0000.0000.000
33B914LEU00.0030.00531.257-0.001-0.0010.0000.0000.0000.000
34B915ALA00.0110.01029.8640.0010.0010.0000.0000.0000.000
35B916LEU0-0.015-0.00331.366-0.001-0.0010.0000.0000.0000.000
36B917GLU-1-0.820-0.89734.8510.0410.0410.0000.0000.0000.000
37B918ASP-1-0.824-0.88529.9620.0710.0710.0000.0000.0000.000
38B919LEU0-0.008-0.00630.7900.0000.0000.0000.0000.0000.000
39B920LYS10.8560.91134.057-0.042-0.0420.0000.0000.0000.000
40B921ASP-1-0.890-0.92634.3020.0570.0570.0000.0000.0000.000
41B922VAL0-0.016-0.00435.256-0.002-0.0020.0000.0000.0000.000
42B923TYR0-0.044-0.06036.652-0.003-0.0030.0000.0000.0000.000
43B924ALA00.0270.02340.228-0.002-0.0020.0000.0000.0000.000
44B925SER0-0.099-0.04440.533-0.002-0.0020.0000.0000.0000.000
45B926LYS10.7730.88839.595-0.036-0.0360.0000.0000.0000.000
46B927VAL00.0060.00045.226-0.001-0.0010.0000.0000.0000.000
47B928ARG10.8670.92048.057-0.020-0.0200.0000.0000.0000.000
48B929LEU00.0490.04443.1350.0000.0000.0000.0000.0000.000
49B930ASN00.0080.00342.892-0.001-0.0010.0000.0000.0000.000
50B931ALA0-0.023-0.00244.8530.0010.0010.0000.0000.0000.000
51B932SER00.1100.04340.0230.0000.0000.0000.0000.0000.000
52B933GLU-1-0.826-0.90040.1410.0300.0300.0000.0000.0000.000
53B934ARG10.9370.96341.327-0.019-0.0190.0000.0000.0000.000
54B935GLU-1-0.921-0.96641.9360.0170.0170.0000.0000.0000.000
55B936GLU-1-0.769-0.85135.1000.0350.0350.0000.0000.0000.000
56B937LEU0-0.021-0.01339.0630.0010.0010.0000.0000.0000.000
57B938ALA00.0400.01840.7950.0010.0010.0000.0000.0000.000
58B939LEU0-0.029-0.00538.150-0.001-0.0010.0000.0000.0000.000
59B940ILE0-0.022-0.01235.2280.0010.0010.0000.0000.0000.000
60B941GLU-1-0.945-0.98538.4730.0280.0280.0000.0000.0000.000
61B942GLU-1-0.863-0.90441.2800.0190.0190.0000.0000.0000.000
62B943ALA00.014-0.00336.8830.0000.0000.0000.0000.0000.000
63B944TYR0-0.075-0.03639.0120.0010.0010.0000.0000.0000.000
64B945ASP-1-0.890-0.94940.3570.0250.0250.0000.0000.0000.000
65B946ASN0-0.111-0.04741.769-0.002-0.0020.0000.0000.0000.000
66B947PRO00.0600.04738.7600.0000.0000.0000.0000.0000.000
67B948HIS00.028-0.01837.8210.0000.0000.0000.0000.0000.000
68B949ASP-1-0.889-0.93238.1930.0170.0170.0000.0000.0000.000
69B950THR0-0.023-0.02734.857-0.001-0.0010.0000.0000.0000.000
70B951LEU0-0.021-0.01133.1350.0010.0010.0000.0000.0000.000
71B952ASN0-0.030-0.02333.223-0.001-0.0010.0000.0000.0000.000
72B953ARG10.7710.87934.210-0.022-0.0220.0000.0000.0000.000
73B954ILE00.0030.00328.989-0.002-0.0020.0000.0000.0000.000
74B955LYS10.8290.90329.451-0.037-0.0370.0000.0000.0000.000
75B956LYS10.9900.99829.640-0.006-0.0060.0000.0000.0000.000
76B957TYR0-0.011-0.00128.959-0.004-0.0040.0000.0000.0000.000
77B958LEU00.0350.01624.100-0.004-0.0040.0000.0000.0000.000
78B959LEU00.0070.01525.141-0.005-0.0050.0000.0000.0000.000
79B960THR0-0.087-0.05826.719-0.007-0.0070.0000.0000.0000.000
80B961GLN0-0.063-0.02027.553-0.003-0.0030.0000.0000.0000.000
81B962ARG10.8360.89622.3650.0150.0150.0000.0000.0000.000
82B963VAL0-0.0010.00324.737-0.005-0.0050.0000.0000.0000.000
83B964PHE0-0.0020.00523.5350.0030.0030.0000.0000.0000.000
84B965LYS10.8150.90228.145-0.017-0.0170.0000.0000.0000.000
85B966PRO0-0.028-0.00828.3930.0010.0010.0000.0000.0000.000
86B967VAL0-0.005-0.00325.6370.0040.0040.0000.0000.0000.000
87B968ASP-1-0.836-0.89728.4660.0140.0140.0000.0000.0000.000
88B969ILE0-0.038-0.02226.2900.0050.0050.0000.0000.0000.000
89B970THR0-0.037-0.01829.671-0.001-0.0010.0000.0000.0000.000
90B980PRO00.010-0.01224.110-0.002-0.0020.0000.0000.0000.000
91B981VAL0-0.048-0.00725.9180.0060.0060.0000.0000.0000.000
92B982TYR0-0.004-0.01122.206-0.003-0.0030.0000.0000.0000.000
93B983SER0-0.030-0.01827.6820.0030.0030.0000.0000.0000.000
94B984VAL00.0250.01226.022-0.004-0.0040.0000.0000.0000.000
95B985ASP-1-0.713-0.87529.2150.0190.0190.0000.0000.0000.000
96B986PRO0-0.003-0.00431.6730.0030.0030.0000.0000.0000.000
97B987LEU00.0140.00933.5860.0020.0020.0000.0000.0000.000
98B988GLU-1-0.797-0.89628.0910.0180.0180.0000.0000.0000.000
99B989LYS10.8220.90228.706-0.033-0.0330.0000.0000.0000.000
100B990ILE00.0350.03129.4370.0050.0050.0000.0000.0000.000
101B991THR00.001-0.00126.9930.0040.0040.0000.0000.0000.000
102B992ASP-1-0.781-0.88724.9120.0470.0470.0000.0000.0000.000
103B993ALA0-0.001-0.01324.9390.0100.0100.0000.0000.0000.000
104B994TYR0-0.032-0.04927.0820.0070.0070.0000.0000.0000.000
105B995LEU0-0.0050.00221.0010.0050.0050.0000.0000.0000.000
106B996ASP-1-0.826-0.91522.3630.1300.1300.0000.0000.0000.000
107B997GLN0-0.017-0.01023.4720.0120.0120.0000.0000.0000.000
108B998TYR0-0.022-0.03223.6730.0070.0070.0000.0000.0000.000
109B999LEU0-0.030-0.01118.5730.0050.0050.0000.0000.0000.000
110B1000TRP00.002-0.01618.2840.0250.0250.0000.0000.0000.000
111B1001TYR0-0.0190.00022.3070.0070.0070.0000.0000.0000.000
112B1002GLU-1-0.754-0.85222.8340.1010.1010.0000.0000.0000.000
113B1003ALA00.0140.00718.5590.0070.0070.0000.0000.0000.000
114B1004ASP-1-0.856-0.89720.3750.1740.1740.0000.0000.0000.000
115B1005GLN0-0.0100.00322.6740.0030.0030.0000.0000.0000.000
116B1006ARG10.7710.86420.704-0.120-0.1200.0000.0000.0000.000
117B1007LYS10.8240.91120.387-0.147-0.1470.0000.0000.0000.000
118B1008LEU0-0.0040.01213.6020.0230.0230.0000.0000.0000.000
119B1009PHE0-0.023-0.01914.2100.0700.0700.0000.0000.0000.000
120B1010PRO00.0330.01814.163-0.050-0.0500.0000.0000.0000.000
121B1011ASN0-0.009-0.02817.3880.0060.0060.0000.0000.0000.000
122B1012TRP00.025-0.00112.369-0.055-0.0550.0000.0000.0000.000
123B1013ILE0-0.0280.01013.647-0.009-0.0090.0000.0000.0000.000
124B1014LYS10.8220.92517.553-0.246-0.2460.0000.0000.0000.000
125B1015PRO00.0280.01019.2410.0150.0150.0000.0000.0000.000
126B1016SER0-0.009-0.01521.6390.0120.0120.0000.0000.0000.000
127B1017ASP-1-0.756-0.90723.6330.1250.1250.0000.0000.0000.000
128B1018SER00.0180.00325.282-0.014-0.0140.0000.0000.0000.000
129B1019GLU-1-0.835-0.87925.1980.1570.1570.0000.0000.0000.000
130B1020ILE00.0090.03028.0530.0030.0030.0000.0000.0000.000
131B1021PRO00.0540.00327.0970.0020.0020.0000.0000.0000.000
132B1022PRO0-0.006-0.00628.5010.0030.0030.0000.0000.0000.000
133B1023LEU00.0030.01030.892-0.001-0.0010.0000.0000.0000.000
134B1024LEU0-0.0020.01923.3810.0020.0020.0000.0000.0000.000
135B1025VAL00.0310.01427.6830.0040.0040.0000.0000.0000.000
136B1026TYR0-0.041-0.02129.100-0.001-0.0010.0000.0000.0000.000
137B1027LYS10.8560.91328.134-0.133-0.1330.0000.0000.0000.000
138B1028TRP00.0590.02020.9390.0010.0010.0000.0000.0000.000
139B1029THR0-0.036-0.03227.237-0.004-0.0040.0000.0000.0000.000
140B1030GLN00.0520.01830.274-0.004-0.0040.0000.0000.0000.000
141B1031GLY00.0350.02127.973-0.003-0.0030.0000.0000.0000.000
142B1032ILE00.005-0.01425.821-0.002-0.0020.0000.0000.0000.000
143B1033ASN0-0.054-0.02728.295-0.006-0.0060.0000.0000.0000.000
144B1034ASN00.0070.00130.807-0.010-0.0100.0000.0000.0000.000
145B1035LEU00.0160.03425.2630.0000.0000.0000.0000.0000.000
146B1036SER0-0.035-0.02929.360-0.011-0.0110.0000.0000.0000.000
147B1037GLU-1-0.832-0.92430.7810.0640.0640.0000.0000.0000.000
148B1038ILE0-0.0120.01627.342-0.004-0.0040.0000.0000.0000.000
149B1039TRP00.015-0.00930.6720.0000.0000.0000.0000.0000.000
150B1040ASP-1-0.816-0.85733.8590.0450.0450.0000.0000.0000.000
151B1041VAL0-0.020-0.01433.8220.0030.0030.0000.0000.0000.000
152B1042SER0-0.087-0.06335.853-0.004-0.0040.0000.0000.0000.000
153B1043ARG10.6780.79432.493-0.058-0.0580.0000.0000.0000.000
154B1044GLY00.0230.02134.938-0.001-0.0010.0000.0000.0000.000
155B1045GLN0-0.055-0.02230.787-0.003-0.0030.0000.0000.0000.000
156B1046SER0-0.036-0.03428.507-0.004-0.0040.0000.0000.0000.000
157B1047ALA0-0.0030.01526.6920.0050.0050.0000.0000.0000.000
158B1048VAL0-0.009-0.01222.817-0.007-0.0070.0000.0000.0000.000
159B1049LEU0-0.031-0.01421.9560.0120.0120.0000.0000.0000.000
160B1050LEU00.0230.03216.805-0.011-0.0110.0000.0000.0000.000
161B1051GLU-1-0.712-0.82919.8700.1330.1330.0000.0000.0000.000
162B1052THR00.0260.00115.997-0.020-0.0200.0000.0000.0000.000
163B1053THR00.0050.02117.2310.0160.0160.0000.0000.0000.000
164B1054LEU0-0.0080.01311.078-0.016-0.0160.0000.0000.0000.000
165B1055GLY00.0350.01413.978-0.004-0.0040.0000.0000.0000.000
166B1056GLU-1-0.842-0.94613.4440.0890.0890.0000.0000.0000.000
167B1057MET0-0.0100.02110.0810.0020.0020.0000.0000.0000.000
168B1058ALA00.0390.01711.2000.0240.0240.0000.0000.0000.000
169B1059GLU-1-0.805-0.89313.7670.0990.0990.0000.0000.0000.000
170B1060LYS10.7980.89910.051-0.108-0.1080.0000.0000.0000.000
171B1061ILE0-0.0150.0159.491-0.025-0.0250.0000.0000.0000.000
172B1062ASP-1-0.716-0.8308.844-0.329-0.3290.0000.0000.0000.000
173B1063PHE00.0100.00710.1730.0010.0010.0000.0000.0000.000
174B1064THR0-0.077-0.05910.499-0.036-0.0360.0000.0000.0000.000
175B1065LEU0-0.017-0.0244.094-0.175-0.0730.000-0.026-0.0770.000
176B1066LEU00.0330.0228.1290.0200.0200.0000.0000.0000.000
177B1067ASN0-0.032-0.0269.9880.0240.0240.0000.0000.0000.000
178B1068ARG10.9150.9577.2450.7710.7710.0000.0000.0000.000
179B1069LEU00.0290.0145.0150.0310.0310.0000.0000.0000.000
180B1070LEU0-0.0090.0128.9360.1050.1050.0000.0000.0000.000
181B1071ARG10.8320.88712.5970.1150.1150.0000.0000.0000.000
182B1072LEU0-0.0120.0148.521-0.010-0.0100.0000.0000.0000.000
183B1073ILE0-0.020-0.00912.6180.0330.0330.0000.0000.0000.000
184B1074VAL0-0.026-0.00915.1060.0000.0000.0000.0000.0000.000
185B1075ASP-1-0.758-0.88317.470-0.006-0.0060.0000.0000.0000.000
186B1076PRO00.008-0.00218.1010.0000.0000.0000.0000.0000.000
187B1077ASN0-0.036-0.02819.173-0.012-0.0120.0000.0000.0000.000
188B1078ILE00.0200.02018.9970.0000.0000.0000.0000.0000.000
189B1079ALA00.0190.01115.3420.0060.0060.0000.0000.0000.000
190B1080ASP-1-0.815-0.87417.007-0.069-0.0690.0000.0000.0000.000
191B1081TYR0-0.048-0.02219.124-0.002-0.0020.0000.0000.0000.000
192B1082ILE00.0070.00415.9580.0010.0010.0000.0000.0000.000
193B1083THR0-0.041-0.03514.016-0.004-0.0040.0000.0000.0000.000
194B1084ALA0-0.010-0.00317.027-0.003-0.0030.0000.0000.0000.000
195B1085LYS10.7750.88120.502-0.031-0.0310.0000.0000.0000.000
196B1086ASN00.017-0.01517.2960.0150.0150.0000.0000.0000.000
197B1087ASN0-0.032-0.00118.914-0.009-0.0090.0000.0000.0000.000
198B1088VAL00.0310.02020.544-0.005-0.0050.0000.0000.0000.000
199B1089VAL0-0.027-0.01224.133-0.001-0.0010.0000.0000.0000.000
200B1090ILE0-0.0010.00923.3600.0050.0050.0000.0000.0000.000
201B1091ASN0-0.007-0.03427.049-0.007-0.0070.0000.0000.0000.000
202B1092PHE00.017-0.01029.6630.0050.0050.0000.0000.0000.000
203B1093LYS10.9010.95731.665-0.012-0.0120.0000.0000.0000.000
204B1094ASP-1-0.888-0.94135.2850.0030.0030.0000.0000.0000.000
205B1095MET0-0.065-0.02031.566-0.003-0.0030.0000.0000.0000.000
206B1096SER00.0250.00929.8710.0020.0020.0000.0000.0000.000
207B1097HIS0-0.047-0.02723.546-0.005-0.0050.0000.0000.0000.000
208B1098VAL00.0100.01622.7770.0050.0050.0000.0000.0000.000
209B1099ASN0-0.039-0.00918.399-0.007-0.0070.0000.0000.0000.000
210B1100LYS10.8830.91618.7810.0320.0320.0000.0000.0000.000
211B1101TYR00.0030.00513.950-0.027-0.0270.0000.0000.0000.000
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