FMODB

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

Last updated: 2025-10-14

All entries: 75777

Number of unique PDB entries: 32023

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FMODB ID: N6QJQ

Calculation Name: 1KF6-B-Xray549

Preferred Name:

Target Type:

Ligand Name: flavin-adenine dinucleotide | iron/sulfur cluster | o-dodecanyl octaethylene glycol | 2-heptyl-4-hydroxy quinoline n-oxide | fe3-s4 cluster | oxaloacetate ion | pentaethylene glycol | fe2/s2 (inorganic) cluster | acetate ion | potassium ion

Ligand 3-letter code: FAD | SF4 | CE1 | HQO | F3S | OAA | 1PE | FES | ACT | K

Ligand of Interest (LOI):

PDB ID: 1KF6

Chain ID: B

ChEMBL ID:

UniProt ID: P00363

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None


IFIE MAP

IFIE Diagram


Modeling method
Optimization MOE:Amber10:EHT
Restraint OptH
Protonation MOE:Protonate 3D
Complement ac.sh, 23 2024 Oct
Water No
Procedure Manual calculation
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 243
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922
Total energy (hartree)
FMO2-HF: Electronic energy -2867302.749611
FMO2-HF: Nuclear repulsion 2769331.335667
FMO2-HF: Total energy -97971.413944
FMO2-MP2: Total energy -98245.623304


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:1:ALA)


Summations of interaction energy for fragment #1(B:1:ALA)
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.
-21.23-19.5-0.011-0.83-0.889-0.003
Interaction energy analysis for fragmet #1(B:1:ALA)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 1 / q_Mulliken : 0.801 / q_NPA : 0.888
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].
3B3MET0-0.059-0.0093.8532.3114.041-0.011-0.830-0.889-0.003
4B4LYS10.9050.9656.03032.78632.7860.0000.0000.0000.000
5B5ASN00.0500.0098.902-1.803-1.8030.0000.0000.0000.000
6B6LEU0-0.032-0.00812.4160.3090.3090.0000.0000.0000.000
7B7LYS10.9631.00115.50913.79813.7980.0000.0000.0000.000
8B8ILE0-0.028-0.01117.8080.4980.4980.0000.0000.0000.000
9B9GLU-1-0.844-0.90221.025-10.793-10.7930.0000.0000.0000.000
10B10VAL0-0.006-0.02023.893-0.016-0.0160.0000.0000.0000.000
11B11VAL0-0.025-0.01626.6050.1520.1520.0000.0000.0000.000
12B12ARG10.7010.81027.90910.79410.7940.0000.0000.0000.000
13B13TYR00.019-0.00831.5630.2150.2150.0000.0000.0000.000
14B14ASN00.0570.02135.1390.0370.0370.0000.0000.0000.000
15B15PRO00.0470.03337.0960.0890.0890.0000.0000.0000.000
16B16GLU-1-0.972-0.97840.151-7.760-7.7600.0000.0000.0000.000
17B17VAL0-0.087-0.04538.5350.0700.0700.0000.0000.0000.000
18B18ASP-1-0.855-0.90436.231-8.860-8.8600.0000.0000.0000.000
19B19THR0-0.011-0.01639.8410.1450.1450.0000.0000.0000.000
20B20ALA00.0100.00240.2280.1250.1250.0000.0000.0000.000
21B21PRO00.002-0.00335.360-0.164-0.1640.0000.0000.0000.000
22B22HIS10.8240.91332.5709.5399.5390.0000.0000.0000.000
23B23SER0-0.027-0.04629.291-0.064-0.0640.0000.0000.0000.000
24B24ALA0-0.0300.00127.4130.2200.2200.0000.0000.0000.000
25B25PHE0-0.004-0.01623.582-0.156-0.1560.0000.0000.0000.000
26B26TYR00.0330.01420.5980.1980.1980.0000.0000.0000.000
27B27GLU-1-0.900-0.94516.405-17.503-17.5030.0000.0000.0000.000
28B28VAL0-0.013-0.01114.412-0.303-0.3030.0000.0000.0000.000
29B29PRO00.0360.0239.760-0.328-0.3280.0000.0000.0000.000
30B30TYR00.007-0.0059.9020.9800.9800.0000.0000.0000.000
31B31ASP-1-0.856-0.9157.186-31.773-31.7730.0000.0000.0000.000
32B32ALA0-0.004-0.0128.9232.2032.2030.0000.0000.0000.000
33B33THR0-0.089-0.06211.2122.3302.3300.0000.0000.0000.000
34B34THR00.0400.03011.5240.8690.8690.0000.0000.0000.000
35B35SER0-0.022-0.04013.7860.9700.9700.0000.0000.0000.000
36B36LEU00.0410.00717.509-0.431-0.4310.0000.0000.0000.000
37B37LEU0-0.032-0.01620.0080.3070.3070.0000.0000.0000.000
38B38ASP-1-0.809-0.87515.866-17.578-17.5780.0000.0000.0000.000
39B39ALA0-0.0100.00117.040-0.337-0.3370.0000.0000.0000.000
40B40LEU0-0.018-0.01717.8850.1630.1630.0000.0000.0000.000
41B41GLY00.0160.01620.4860.4140.4140.0000.0000.0000.000
42B42TYR00.0420.01914.119-0.247-0.2470.0000.0000.0000.000
43B43ILE00.0180.00018.2070.0780.0780.0000.0000.0000.000
44B44LYS10.8170.90420.79811.95211.9520.0000.0000.0000.000
45B45ASP-1-0.927-0.96819.656-14.629-14.6290.0000.0000.0000.000
46B46ASN0-0.111-0.05717.259-0.160-0.1600.0000.0000.0000.000
47B47LEU0-0.069-0.02918.5630.0840.0840.0000.0000.0000.000
48B48ALA0-0.016-0.01522.3420.5850.5850.0000.0000.0000.000
49B49PRO00.0640.04125.2830.2350.2350.0000.0000.0000.000
50B50ASP-1-0.830-0.88026.958-10.491-10.4910.0000.0000.0000.000
51B51LEU00.0310.03524.3810.4180.4180.0000.0000.0000.000
52B52SER0-0.051-0.01528.233-0.126-0.1260.0000.0000.0000.000
53B53TYR00.0500.00423.8560.0920.0920.0000.0000.0000.000
54B54ARG10.8760.94129.5378.9088.9080.0000.0000.0000.000
55B55TRP0-0.024-0.02325.217-0.452-0.4520.0000.0000.0000.000
56B56SER00.0570.02128.3250.1270.1270.0000.0000.0000.000
57B57CYS0-0.126-0.08327.169-0.459-0.4590.0000.0000.0000.000
58B58ARG10.9910.98621.38513.31813.3180.0000.0000.0000.000
59B59MET00.009-0.01022.961-0.472-0.4720.0000.0000.0000.000
60B60ALA0-0.001-0.01825.3330.3590.3590.0000.0000.0000.000
61B61ILE0-0.013-0.03627.8380.3100.3100.0000.0000.0000.000
62B62CYS-1-0.758-0.71030.204-10.258-10.2580.0000.0000.0000.000
63B63GLY00.0090.01231.4090.2570.2570.0000.0000.0000.000
64B64SER00.009-0.09330.705-0.022-0.0220.0000.0000.0000.000
65B65CYS0-0.0130.02026.532-0.219-0.2190.0000.0000.0000.000
66B66GLY00.0180.00428.445-0.325-0.3250.0000.0000.0000.000
67B67MET00.0020.01826.601-0.036-0.0360.0000.0000.0000.000
68B68MET0-0.0070.02829.9790.0720.0720.0000.0000.0000.000
69B69VAL00.011-0.00923.741-0.364-0.3640.0000.0000.0000.000
70B70ASN0-0.003-0.01424.4640.0880.0880.0000.0000.0000.000
71B71ASN0-0.007-0.01028.1000.3780.3780.0000.0000.0000.000
72B72VAL00.0040.02628.8180.3190.3190.0000.0000.0000.000
73B73PRO00.0170.01329.737-0.301-0.3010.0000.0000.0000.000
74B74LYS10.9140.94824.44911.71211.7120.0000.0000.0000.000
75B75LEU00.0320.00826.7210.1100.1100.0000.0000.0000.000
76B76ALA00.0990.04323.429-0.396-0.3960.0000.0000.0000.000
77B77CYS0-0.076-0.06021.888-0.378-0.3780.0000.0000.0000.000
78B78LYS10.8840.94822.26311.58611.5860.0000.0000.0000.000
79B79THR00.0000.00021.4440.4600.4600.0000.0000.0000.000
80B80PHE0-0.011-0.01116.457-0.095-0.0950.0000.0000.0000.000
81B81LEU00.0490.02314.3190.4570.4570.0000.0000.0000.000
82B82ARG10.7790.87813.33717.31717.3170.0000.0000.0000.000
83B83ASP-1-0.858-0.91415.017-15.380-15.3800.0000.0000.0000.000
84B84TYR0-0.015-0.02718.0260.9750.9750.0000.0000.0000.000
85B85THR0-0.012-0.02014.942-0.032-0.0320.0000.0000.0000.000
86B86ASP-1-0.893-0.92717.478-14.714-14.7140.0000.0000.0000.000
87B87GLY0-0.016-0.00720.6970.6250.6250.0000.0000.0000.000
88B88MET0-0.045-0.00620.199-0.014-0.0140.0000.0000.0000.000
89B89LYS10.8590.93722.7329.8569.8560.0000.0000.0000.000
90B90VAL0-0.023-0.01323.5550.1650.1650.0000.0000.0000.000
91B91GLU-1-0.808-0.90726.754-9.588-9.5880.0000.0000.0000.000
92B92ALA00.0380.02330.428-0.131-0.1310.0000.0000.0000.000
93B93LEU0-0.060-0.02132.8150.0750.0750.0000.0000.0000.000
94B94ALA00.0750.00834.2150.2160.2160.0000.0000.0000.000
95B95ASN0-0.048-0.04836.8420.0480.0480.0000.0000.0000.000
96B96PHE0-0.0260.01037.8880.1860.1860.0000.0000.0000.000
97B97PRO00.0300.02139.803-0.115-0.1150.0000.0000.0000.000
98B98ILE0-0.011-0.01435.841-0.167-0.1670.0000.0000.0000.000
99B99GLU-1-0.911-0.94437.986-7.571-7.5710.0000.0000.0000.000
100B100ARG10.8760.90532.6289.5199.5190.0000.0000.0000.000
101B101ASP-1-0.821-0.87730.536-10.403-10.4030.0000.0000.0000.000
102B102LEU0-0.001-0.00726.8220.0940.0940.0000.0000.0000.000
103B103VAL0-0.088-0.03431.3590.0080.0080.0000.0000.0000.000
104B104VAL00.0280.01934.1980.1390.1390.0000.0000.0000.000
105B105ASP-1-0.750-0.85037.279-7.432-7.4320.0000.0000.0000.000
106B106MET0-0.055-0.04038.070-0.102-0.1020.0000.0000.0000.000
107B107THR0-0.028-0.03141.0950.0760.0760.0000.0000.0000.000
108B108HIS00.0710.03644.8050.0600.0600.0000.0000.0000.000
109B109PHE0-0.048-0.01740.0860.0260.0260.0000.0000.0000.000
110B110ILE0-0.037-0.01941.3800.0140.0140.0000.0000.0000.000
111B111GLU-1-0.840-0.92545.107-6.345-6.3450.0000.0000.0000.000
112B112SER0-0.026-0.02246.7530.1830.1830.0000.0000.0000.000
113B113LEU0-0.070-0.03443.2340.0780.0780.0000.0000.0000.000
114B114GLU-1-0.924-0.97747.144-6.462-6.4620.0000.0000.0000.000
115B115ALA0-0.027-0.00849.8380.1460.1460.0000.0000.0000.000
116B116ILE0-0.085-0.04348.3730.1530.1530.0000.0000.0000.000
117B117LYS10.8870.95752.3295.6145.6140.0000.0000.0000.000
118B118PRO00.0220.03247.6160.0430.0430.0000.0000.0000.000
119B119TYR00.010-0.01848.942-0.074-0.0740.0000.0000.0000.000
120B120ILE0-0.024-0.00851.4760.0800.0800.0000.0000.0000.000
121B121ILE00.0220.01054.0650.0510.0510.0000.0000.0000.000
122B122GLY0-0.002-0.00657.6600.0090.0090.0000.0000.0000.000
123B123ASN0-0.093-0.05157.5690.1410.1410.0000.0000.0000.000
124B124SER00.0150.00560.180-0.055-0.0550.0000.0000.0000.000
125B125ARG10.8230.91858.1995.4185.4180.0000.0000.0000.000
126B126THR0-0.014-0.02659.552-0.073-0.0730.0000.0000.0000.000
127B127ALA00.006-0.00756.592-0.016-0.0160.0000.0000.0000.000
128B128ASP-1-0.836-0.89758.231-5.237-5.2370.0000.0000.0000.000
129B129GLN0-0.0030.00261.0210.0120.0120.0000.0000.0000.000
130B130GLY00.0290.02857.424-0.005-0.0050.0000.0000.0000.000
131B131THR0-0.008-0.00452.3160.0060.0060.0000.0000.0000.000
132B132ASN0-0.002-0.00754.8850.1660.1660.0000.0000.0000.000
133B133ILE00.0110.01054.835-0.102-0.1020.0000.0000.0000.000
134B134GLN0-0.039-0.02250.449-0.092-0.0920.0000.0000.0000.000
135B135THR00.010-0.00452.357-0.100-0.1000.0000.0000.0000.000
136B136PRO00.0610.00947.938-0.035-0.0350.0000.0000.0000.000
137B137ALA00.0170.01848.924-0.091-0.0910.0000.0000.0000.000
138B138GLN00.0320.02451.256-0.042-0.0420.0000.0000.0000.000
139B139MET0-0.0090.00246.202-0.075-0.0750.0000.0000.0000.000
140B140ALA0-0.005-0.01446.285-0.093-0.0930.0000.0000.0000.000
141B141LYS10.8820.97047.0985.8715.8710.0000.0000.0000.000
142B142TYR00.024-0.00746.353-0.054-0.0540.0000.0000.0000.000
143B143HIS0-0.0210.00240.129-0.119-0.1190.0000.0000.0000.000
144B144GLN00.0110.02039.7630.0010.0010.0000.0000.0000.000
145B145PHE00.009-0.00641.018-0.152-0.1520.0000.0000.0000.000
146B146SER0-0.054-0.04342.3820.0090.0090.0000.0000.0000.000
147B147GLY0-0.0030.01138.246-0.083-0.0830.0000.0000.0000.000
148B148CYS0-0.049-0.02937.048-0.299-0.2990.0000.0000.0000.000
149B149ILE0-0.011-0.00732.0880.0560.0560.0000.0000.0000.000
150B150ASN00.022-0.01335.914-0.079-0.0790.0000.0000.0000.000
151B151CYS0-0.0070.01732.9230.0710.0710.0000.0000.0000.000
152B152GLY00.0610.04734.595-0.166-0.1660.0000.0000.0000.000
153B153LEU0-0.019-0.00930.6350.1340.1340.0000.0000.0000.000
154B154CYS0-0.023-0.00935.0310.0700.0700.0000.0000.0000.000
155B155TYR00.010-0.02438.1360.1070.1070.0000.0000.0000.000
156B156ALA00.0480.03835.7500.1190.1190.0000.0000.0000.000
157B157ALA0-0.033-0.01536.2660.0460.0460.0000.0000.0000.000
158B158CYS0-0.061-0.01037.9430.2180.2180.0000.0000.0000.000
159B159PRO00.0540.02441.7340.0600.0600.0000.0000.0000.000
160B160GLN00.020-0.02443.6010.1260.1260.0000.0000.0000.000
161B161PHE0-0.032-0.01041.8650.0850.0850.0000.0000.0000.000
162B162GLY00.0260.01943.8840.0230.0230.0000.0000.0000.000
163B163LEU0-0.074-0.03344.5610.0810.0810.0000.0000.0000.000
164B164ASN0-0.040-0.03548.1700.1460.1460.0000.0000.0000.000
165B165PRO00.0350.00947.040-0.033-0.0330.0000.0000.0000.000
166B166GLU-1-0.874-0.92848.103-6.107-6.1070.0000.0000.0000.000
167B167PHE0-0.123-0.05346.0880.0290.0290.0000.0000.0000.000
168B168ILE00.0470.02947.743-0.151-0.1510.0000.0000.0000.000
169B169GLY00.0260.02845.367-0.164-0.1640.0000.0000.0000.000
170B170PRO0-0.012-0.02541.6820.0690.0690.0000.0000.0000.000
171B171ALA00.0120.02641.0600.0260.0260.0000.0000.0000.000
172B172ALA00.0570.04143.0470.0580.0580.0000.0000.0000.000
173B173ILE00.0110.01046.5650.1240.1240.0000.0000.0000.000
174B174THR0-0.035-0.04042.7090.0740.0740.0000.0000.0000.000
175B175LEU0-0.008-0.00343.8170.0600.0600.0000.0000.0000.000
176B176ALA00.0270.01446.4380.0930.0930.0000.0000.0000.000
177B177HIS0-0.036-0.02548.5070.1630.1630.0000.0000.0000.000
178B178ARG10.8770.90845.3946.7386.7380.0000.0000.0000.000
179B179TYR0-0.048-0.02047.5930.0030.0030.0000.0000.0000.000
180B180ASN0-0.021-0.00951.3030.1660.1660.0000.0000.0000.000
181B181GLU-1-0.863-0.93650.650-5.849-5.8490.0000.0000.0000.000
182B182ASP-1-0.769-0.82350.283-6.324-6.3240.0000.0000.0000.000
183B183SER00.005-0.00452.3700.0570.0570.0000.0000.0000.000
184B184ARG10.7820.86748.8736.4006.4000.0000.0000.0000.000
185B185ASP-1-0.743-0.84254.408-5.681-5.6810.0000.0000.0000.000
186B186HIS0-0.017-0.00356.4390.1050.1050.0000.0000.0000.000
187B187GLY00.012-0.00858.1000.1070.1070.0000.0000.0000.000
188B188LYS10.9320.96856.8855.4185.4180.0000.0000.0000.000
189B189LYS10.9310.96657.9504.9324.9320.0000.0000.0000.000
190B190GLU-1-0.919-0.96158.249-5.147-5.1470.0000.0000.0000.000
191B191ARG10.7830.86452.9425.8525.8520.0000.0000.0000.000
192B192MET0-0.034-0.00956.315-0.090-0.0900.0000.0000.0000.000
193B193ALA0-0.0040.00658.241-0.016-0.0160.0000.0000.0000.000
194B194GLN00.0400.02354.032-0.016-0.0160.0000.0000.0000.000
195B195LEU0-0.026-0.01851.802-0.066-0.0660.0000.0000.0000.000
196B196ASN00.014-0.01055.004-0.105-0.1050.0000.0000.0000.000
197B197SER00.0330.04155.7370.0850.0850.0000.0000.0000.000
198B198GLN0-0.0010.00155.8560.0210.0210.0000.0000.0000.000
199B199ASN00.0450.03052.930-0.076-0.0760.0000.0000.0000.000
200B200GLY00.0670.03252.030-0.134-0.1340.0000.0000.0000.000
201B201VAL0-0.058-0.04851.436-0.109-0.1090.0000.0000.0000.000
202B202TRP0-0.034-0.03452.321-0.101-0.1010.0000.0000.0000.000
203B203SER00.0410.04250.7730.0570.0570.0000.0000.0000.000
204B204CYS0-0.0500.00747.631-0.163-0.1630.0000.0000.0000.000
205B205THR00.0300.01248.2970.0720.0720.0000.0000.0000.000
206B206PHE0-0.029-0.03444.900-0.029-0.0290.0000.0000.0000.000
207B207VAL00.0420.02242.198-0.040-0.0400.0000.0000.0000.000
208B208GLY00.0380.02542.377-0.115-0.1150.0000.0000.0000.000
209B209TYR00.0360.00633.207-0.129-0.1290.0000.0000.0000.000
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