FMODB

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

Last updated: 2024-07-23

All entries: 37450

Number of unique PDB entries: 7783

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FMODB ID: 6YV4Z

Calculation Name: 2GRR-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GRR

Chain ID: B

ChEMBL ID:

UniProt ID: P46060

Base Structure: X-ray

Registration Date: 2023-09-23

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 OptHSide
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 157
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -1520105.800095
FMO2-HF: Nuclear repulsion 1459718.404629
FMO2-HF: Total energy -60387.395465
FMO2-MP2: Total energy -60563.180581


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:431:PRO)


Summations of interaction energy for fragment #1(B:431:PRO)
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.
-6.455-1.9840.091-2.089-2.4720
Interaction energy analysis for fragmet #1(B:431:PRO)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.000
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].
3B433ASP-1-0.752-0.8203.800-2.279-0.391-0.023-0.920-0.9450.001
4B434VAL00.0540.0066.3980.2390.2390.0000.0000.0000.000
5B435SER00.018-0.0049.9670.1290.1290.0000.0000.0000.000
6B436THR0-0.049-0.0638.6390.1850.1850.0000.0000.0000.000
7B437PHE0-0.041-0.0219.2060.1330.1330.0000.0000.0000.000
8B438LEU00.0320.00910.9170.0740.0740.0000.0000.0000.000
9B439ALA0-0.0260.00813.8910.0420.0420.0000.0000.0000.000
10B440PHE0-0.028-0.01613.1860.0360.0360.0000.0000.0000.000
11B441PRO00.0190.02813.0430.0550.0550.0000.0000.0000.000
12B442SER0-0.035-0.05511.8850.0060.0060.0000.0000.0000.000
13B443PRO00.0560.02611.8450.0090.0090.0000.0000.0000.000
14B444GLU-1-0.778-0.8779.6420.6480.6480.0000.0000.0000.000
15B445LYS10.8090.8987.2560.0210.0210.0000.0000.0000.000
16B446LEU00.0090.0207.133-0.066-0.0660.0000.0000.0000.000
17B447LEU00.0290.0088.340-0.021-0.0210.0000.0000.0000.000
18B448ARG10.8640.9163.226-4.377-2.8630.031-0.639-0.9050.003
19B449LEU0-0.077-0.0163.201-1.105-0.0360.083-0.530-0.622-0.004
20B450GLY00.0110.0175.579-0.220-0.2200.0000.0000.0000.000
21B451PRO00.004-0.0186.492-0.067-0.0670.0000.0000.0000.000
22B452LYS10.9720.9878.9890.1160.1160.0000.0000.0000.000
23B453SER00.0310.0198.845-0.099-0.0990.0000.0000.0000.000
24B454SER00.0500.03210.255-0.057-0.0570.0000.0000.0000.000
25B455VAL00.0330.00513.079-0.027-0.0270.0000.0000.0000.000
26B456LEU0-0.019-0.0067.551-0.032-0.0320.0000.0000.0000.000
27B457ILE00.0340.01211.807-0.035-0.0350.0000.0000.0000.000
28B458ALA00.0340.03813.849-0.011-0.0110.0000.0000.0000.000
29B459GLN0-0.030-0.00912.710-0.041-0.0410.0000.0000.0000.000
30B460GLN0-0.061-0.04211.622-0.016-0.0160.0000.0000.0000.000
31B461THR0-0.0100.00615.1160.0010.0010.0000.0000.0000.000
32B462ASP-1-0.778-0.86718.219-0.098-0.0980.0000.0000.0000.000
33B463THR0-0.010-0.03121.1560.0070.0070.0000.0000.0000.000
34B464SER0-0.068-0.04023.6260.0110.0110.0000.0000.0000.000
35B465ASP-1-0.763-0.87025.175-0.063-0.0630.0000.0000.0000.000
36B466PRO00.019-0.01225.7580.0010.0010.0000.0000.0000.000
37B467GLU-1-0.722-0.80726.787-0.023-0.0230.0000.0000.0000.000
38B468LYS10.7610.85321.7660.1030.1030.0000.0000.0000.000
39B469VAL00.0050.01222.004-0.001-0.0010.0000.0000.0000.000
40B470VAL0-0.0120.01022.8140.0100.0100.0000.0000.0000.000
41B471SER0-0.044-0.02021.8020.0120.0120.0000.0000.0000.000
42B472ALA00.0210.00718.2560.0100.0100.0000.0000.0000.000
43B473PHE00.0480.01518.7280.0190.0190.0000.0000.0000.000
44B474LEU00.0120.01220.6520.0200.0200.0000.0000.0000.000
45B475LYS10.8380.92216.9250.0550.0550.0000.0000.0000.000
46B476VAL00.0210.02315.0440.0300.0300.0000.0000.0000.000
47B477SER0-0.004-0.01916.8750.0350.0350.0000.0000.0000.000
48B478SER0-0.082-0.04018.0760.0210.0210.0000.0000.0000.000
49B479VAL0-0.051-0.02413.8850.0180.0180.0000.0000.0000.000
50B480PHE00.0500.02317.0960.0420.0420.0000.0000.0000.000
51B481LYS10.8640.92218.025-0.238-0.2380.0000.0000.0000.000
52B482ASP-1-0.868-0.90320.1560.1670.1670.0000.0000.0000.000
53B483GLU-1-0.773-0.87216.8470.3800.3800.0000.0000.0000.000
54B484ALA0-0.024-0.00518.9760.0000.0000.0000.0000.0000.000
55B485THR0-0.034-0.04713.8890.0130.0130.0000.0000.0000.000
56B486VAL00.003-0.00814.0720.0010.0010.0000.0000.0000.000
57B487ARG10.8720.93315.636-0.211-0.2110.0000.0000.0000.000
58B488MET00.0110.00716.518-0.018-0.0180.0000.0000.0000.000
59B489ALA00.0370.02712.568-0.024-0.0240.0000.0000.0000.000
60B490VAL0-0.032-0.02714.584-0.042-0.0420.0000.0000.0000.000
61B491GLN0-0.027-0.01816.753-0.027-0.0270.0000.0000.0000.000
62B492ASP-1-0.836-0.91416.0280.1180.1180.0000.0000.0000.000
63B493ALA0-0.046-0.03614.472-0.031-0.0310.0000.0000.0000.000
64B494VAL0-0.059-0.02516.453-0.029-0.0290.0000.0000.0000.000
65B495ASP-1-0.733-0.82719.9260.0390.0390.0000.0000.0000.000
66B496ALA0-0.028-0.00617.422-0.014-0.0140.0000.0000.0000.000
67B497LEU0-0.052-0.03418.627-0.018-0.0180.0000.0000.0000.000
68B498MET0-0.001-0.01020.134-0.012-0.0120.0000.0000.0000.000
69B499GLN00.0030.02322.917-0.010-0.0100.0000.0000.0000.000
70B500LYS10.8180.91119.0900.1090.1090.0000.0000.0000.000
71B501ALA0-0.040-0.02723.434-0.005-0.0050.0000.0000.0000.000
72B502PHE00.000-0.02725.443-0.001-0.0010.0000.0000.0000.000
73B503ASN0-0.0100.00426.9550.0040.0040.0000.0000.0000.000
74B504SER0-0.0200.02027.903-0.002-0.0020.0000.0000.0000.000
75B505SER00.027-0.00229.6600.0020.0020.0000.0000.0000.000
76B506SER0-0.030-0.01331.3210.0010.0010.0000.0000.0000.000
77B507PHE00.0020.01127.2210.0000.0000.0000.0000.0000.000
78B508ASN00.0450.02431.1690.0080.0080.0000.0000.0000.000
79B509SER00.0920.02331.7380.0010.0010.0000.0000.0000.000
80B510ASN00.0270.01432.8150.0050.0050.0000.0000.0000.000
81B511THR0-0.0120.00232.3680.0020.0020.0000.0000.0000.000
82B512PHE00.0230.01225.5290.0010.0010.0000.0000.0000.000
83B513LEU00.0070.00730.3900.0030.0030.0000.0000.0000.000
84B514THR0-0.001-0.01832.3650.0040.0040.0000.0000.0000.000
85B515ARG10.7780.81330.1680.0250.0250.0000.0000.0000.000
86B516LEU00.0110.01626.5770.0020.0020.0000.0000.0000.000
87B517LEU00.004-0.00829.5760.0050.0050.0000.0000.0000.000
88B518VAL0-0.031-0.00632.3270.0030.0030.0000.0000.0000.000
89B519HIS0-0.050-0.04127.5360.0070.0070.0000.0000.0000.000
90B520MET0-0.064-0.02628.1170.0050.0050.0000.0000.0000.000
91B521GLY00.0070.00130.1100.0050.0050.0000.0000.0000.000
92B522LEU0-0.070-0.03732.8050.0020.0020.0000.0000.0000.000
93B523LEU0-0.037-0.01235.4940.0000.0000.0000.0000.0000.000
94B524LYS10.9590.97936.271-0.002-0.0020.0000.0000.0000.000
95B525SER0-0.004-0.02035.9940.0000.0000.0000.0000.0000.000
96B526GLU-1-0.946-0.96738.052-0.014-0.0140.0000.0000.0000.000
97B527ASP-1-0.811-0.86333.724-0.021-0.0210.0000.0000.0000.000
98B528LYS10.9110.95234.0630.0030.0030.0000.0000.0000.000
99B529VAL00.0630.03630.735-0.004-0.0040.0000.0000.0000.000
100B530LYS10.8900.93624.7530.0250.0250.0000.0000.0000.000
101B531ALA00.0290.02228.1860.0010.0010.0000.0000.0000.000
102B532ILE0-0.010-0.00124.1860.0030.0030.0000.0000.0000.000
103B533ALA00.0150.00926.6010.0010.0010.0000.0000.0000.000
104B534ASN0-0.006-0.00824.940-0.003-0.0030.0000.0000.0000.000
105B535LEU00.0750.02625.7310.0010.0010.0000.0000.0000.000
106B536TYR00.0300.01023.1050.0030.0030.0000.0000.0000.000
107B537GLY00.0300.01522.4150.0010.0010.0000.0000.0000.000
108B538PRO00.022-0.00123.262-0.002-0.0020.0000.0000.0000.000
109B539LEU00.0110.00624.883-0.005-0.0050.0000.0000.0000.000
110B540MET0-0.0010.00224.185-0.007-0.0070.0000.0000.0000.000
111B541ALA0-0.016-0.00722.0480.0000.0000.0000.0000.0000.000
112B542LEU0-0.004-0.00623.797-0.007-0.0070.0000.0000.0000.000
113B543ASN00.0190.01527.173-0.010-0.0100.0000.0000.0000.000
114B544HIS0-0.027-0.02423.1010.0030.0030.0000.0000.0000.000
115B545MET00.0080.01324.635-0.008-0.0080.0000.0000.0000.000
116B546VAL0-0.057-0.03026.594-0.006-0.0060.0000.0000.0000.000
117B547GLN0-0.086-0.05329.178-0.004-0.0040.0000.0000.0000.000
118B548GLN0-0.034-0.00525.434-0.003-0.0030.0000.0000.0000.000
119B549ASP-1-0.899-0.95328.8730.0190.0190.0000.0000.0000.000
120B550TYR0-0.092-0.07924.141-0.007-0.0070.0000.0000.0000.000
121B551PHE0-0.022-0.00229.289-0.004-0.0040.0000.0000.0000.000
122B552PRO00.0320.01730.7350.0010.0010.0000.0000.0000.000
123B553LYS11.0030.98034.004-0.019-0.0190.0000.0000.0000.000
124B554ALA0-0.020-0.00236.4560.0020.0020.0000.0000.0000.000
125B555LEU00.001-0.00432.2820.0000.0000.0000.0000.0000.000
126B556ALA00.0230.01635.5790.0020.0020.0000.0000.0000.000
127B557PRO00.0080.00336.5180.0020.0020.0000.0000.0000.000
128B558LEU00.0100.01137.2950.0010.0010.0000.0000.0000.000
129B559LEU00.0190.00130.9610.0010.0010.0000.0000.0000.000
130B560LEU00.0260.01635.5480.0030.0030.0000.0000.0000.000
131B561ALA00.0050.01537.9320.0020.0020.0000.0000.0000.000
132B562PHE0-0.030-0.02936.5010.0000.0000.0000.0000.0000.000
133B563VAL00.0170.01933.4800.0020.0020.0000.0000.0000.000
134B564THR0-0.035-0.03436.2830.0030.0030.0000.0000.0000.000
135B565LYS10.9130.98239.794-0.019-0.0190.0000.0000.0000.000
136B566PRO0-0.007-0.01039.5650.0020.0020.0000.0000.0000.000
137B567ASN0-0.035-0.03336.0320.0000.0000.0000.0000.0000.000
138B568SER00.1000.05037.5140.0020.0020.0000.0000.0000.000
139B569ALA00.0270.02332.2010.0040.0040.0000.0000.0000.000
140B570LEU0-0.007-0.00932.5110.0060.0060.0000.0000.0000.000
141B571GLU-1-0.825-0.90834.4650.0420.0420.0000.0000.0000.000
142B572SER0-0.052-0.01432.9010.0030.0030.0000.0000.0000.000
143B573CYS0-0.080-0.02330.0940.0100.0100.0000.0000.0000.000
144B574SER00.0520.02232.0980.0010.0010.0000.0000.0000.000
145B575PHE00.0480.03329.190-0.003-0.0030.0000.0000.0000.000
146B576ALA00.0560.02128.841-0.002-0.0020.0000.0000.0000.000
147B577ARG10.7910.89530.656-0.046-0.0460.0000.0000.0000.000
148B578HIS00.031-0.00133.498-0.005-0.0050.0000.0000.0000.000
149B579SER0-0.024-0.01731.360-0.002-0.0020.0000.0000.0000.000
150B580LEU0-0.0030.00830.347-0.003-0.0030.0000.0000.0000.000
151B581LEU0-0.029-0.01332.607-0.005-0.0050.0000.0000.0000.000
152B582GLN00.0260.00436.011-0.004-0.0040.0000.0000.0000.000
153B583THR0-0.072-0.05631.571-0.003-0.0030.0000.0000.0000.000
154B584LEU00.000-0.00733.859-0.004-0.0040.0000.0000.0000.000
155B585TYR0-0.057-0.02136.247-0.003-0.0030.0000.0000.0000.000
156B586LYS10.9040.98033.756-0.055-0.0550.0000.0000.0000.000
157B587VAL0-0.0340.01234.657-0.004-0.0040.0000.0000.0000.000