FMO DATABASE

FMODB ID: 9Q7Z2

Calculation Name: 6H8K-3-Xray547

Preferred Name:

Target Type:

Ligand Name: iron/sulfur cluster | fe2/s2 (inorganic) cluster

Ligand 3-letter code: SF4 | FES

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6H8K

Chain ID: 3

ChEMBL ID:

UniProt ID: Q9B6E8

Base Structure: X-ray

Registration Date: 2025-10-06

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	92
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-470553.300145
FMO2-HF: Nuclear repulsion	434830.387518
FMO2-HF: Total energy	-35722.912628
FMO2-MP2: Total energy	-35828.223499

3D Structure Molmil

Snapshot

Ligand structure

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/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-35.769	-33.98	0.019	-0.947	-0.862	-0.002

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.855 / q_NPA : 0.917

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 ES EX CT+mix DI(MP2)

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].
3	A	3	THR	0	0.053	0.021	3.291	-10.913	-9.191	0.020	-0.940	-0.803	-0.002
5	A	5	ILE	0	-0.049	-0.026	4.591	1.070	1.137	-0.001	-0.007	-0.059	0.000
4	A	4	PHE	0	0.027	0.017	5.920	2.910	2.910	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.107	0.050	8.945	1.449	1.449	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.026	-0.003	10.369	1.048	1.048	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.014	-0.005	9.678	0.957	0.957	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.020	0.008	12.220	1.134	1.134	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.005	0.000	15.283	1.007	1.007	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.004	0.009	12.033	0.786	0.786	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.001	-0.005	15.615	0.877	0.877	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.001	0.017	18.830	0.788	0.788	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.022	-0.017	18.831	0.646	0.646	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.020	-0.006	20.351	0.476	0.476	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.013	-0.019	21.840	0.457	0.457	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.044	-0.018	24.179	0.488	0.488	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.088	-0.035	24.264	0.357	0.357	0.000	0.000	0.000	0.000
19	A	19	LEU	-1	-0.945	-0.956	26.769	-10.444	-10.444	0.000	0.000	0.000	0.000
20	A	38	PHE	0	-0.021	-0.034	52.693	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	39	GLU	-1	-0.901	-0.931	48.995	-6.557	-6.557	0.000	0.000	0.000	0.000
22	A	40	CYS	0	-0.077	-0.044	52.065	0.138	0.138	0.000	0.000	0.000	0.000
23	A	41	GLY	0	0.034	0.013	53.907	-0.083	-0.083	0.000	0.000	0.000	0.000
24	A	42	LEU	0	-0.024	0.001	51.917	0.052	0.052	0.000	0.000	0.000	0.000
25	A	43	THR	0	-0.005	-0.005	55.889	0.001	0.001	0.000	0.000	0.000	0.000
26	A	44	SER	0	0.047	0.016	52.658	-0.111	-0.111	0.000	0.000	0.000	0.000
27	A	45	PHE	0	-0.021	-0.025	53.768	0.100	0.100	0.000	0.000	0.000	0.000
28	A	46	ASN	0	0.010	0.017	54.315	-0.033	-0.033	0.000	0.000	0.000	0.000
29	A	47	GLN	0	0.006	0.004	50.808	-0.226	-0.226	0.000	0.000	0.000	0.000
30	A	48	THR	0	0.086	0.027	48.927	0.040	0.040	0.000	0.000	0.000	0.000
31	A	49	ARG	1	0.963	0.982	47.379	6.642	6.642	0.000	0.000	0.000	0.000
32	A	50	LEU	0	-0.043	-0.019	51.313	0.024	0.024	0.000	0.000	0.000	0.000
33	A	51	ALA	0	-0.011	0.001	52.622	0.107	0.107	0.000	0.000	0.000	0.000
34	A	52	PHE	0	-0.034	-0.019	53.441	0.013	0.013	0.000	0.000	0.000	0.000
35	A	53	ASN	0	0.022	0.011	50.788	0.003	0.003	0.000	0.000	0.000	0.000
36	A	54	ALA	0	0.050	0.013	52.770	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	55	ALA	0	-0.019	0.003	52.124	-0.122	-0.122	0.000	0.000	0.000	0.000
38	A	56	PHE	0	0.039	0.034	45.349	-0.057	-0.057	0.000	0.000	0.000	0.000
39	A	57	ILE	0	-0.006	-0.017	46.816	-0.159	-0.159	0.000	0.000	0.000	0.000
40	A	58	LEU	0	0.033	0.001	46.934	-0.144	-0.144	0.000	0.000	0.000	0.000
41	A	59	VAL	0	0.043	0.036	45.357	-0.076	-0.076	0.000	0.000	0.000	0.000
42	A	60	ALA	0	-0.003	-0.001	42.717	-0.159	-0.159	0.000	0.000	0.000	0.000
43	A	61	ILE	0	-0.058	-0.032	42.751	-0.159	-0.159	0.000	0.000	0.000	0.000
44	A	62	LEU	0	0.020	0.001	44.185	-0.088	-0.088	0.000	0.000	0.000	0.000
45	A	63	PHE	0	-0.020	0.006	36.335	-0.046	-0.046	0.000	0.000	0.000	0.000
46	A	64	LEU	0	0.012	0.013	37.541	-0.160	-0.160	0.000	0.000	0.000	0.000
47	A	65	PRO	0	-0.019	-0.010	39.721	-0.166	-0.166	0.000	0.000	0.000	0.000
48	A	66	PHE	0	0.085	0.035	41.406	-0.075	-0.075	0.000	0.000	0.000	0.000
49	A	67	ASP	-1	-0.930	-0.958	35.374	-9.395	-9.395	0.000	0.000	0.000	0.000
50	A	68	LEU	0	0.002	-0.006	36.220	-0.240	-0.240	0.000	0.000	0.000	0.000
51	A	69	GLU	-1	-0.910	-0.944	38.134	-7.510	-7.510	0.000	0.000	0.000	0.000
52	A	70	ILE	0	-0.011	-0.005	36.184	-0.045	-0.045	0.000	0.000	0.000	0.000
53	A	71	SER	0	-0.014	-0.015	33.700	-0.286	-0.286	0.000	0.000	0.000	0.000
54	A	72	THR	0	-0.100	-0.072	34.379	-0.172	-0.172	0.000	0.000	0.000	0.000
55	A	73	LEU	0	-0.012	0.003	36.909	0.033	0.033	0.000	0.000	0.000	0.000
56	A	74	LEU	0	0.017	0.017	30.231	-0.029	-0.029	0.000	0.000	0.000	0.000
57	A	75	PRO	0	0.017	-0.006	32.762	-0.139	-0.139	0.000	0.000	0.000	0.000
58	A	76	TYR	0	-0.006	0.013	33.875	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	77	VAL	0	-0.015	-0.006	34.720	0.093	0.093	0.000	0.000	0.000	0.000
60	A	78	MET	0	-0.060	-0.028	29.163	-0.197	-0.197	0.000	0.000	0.000	0.000
61	A	79	SER	0	-0.065	-0.033	33.166	-0.045	-0.045	0.000	0.000	0.000	0.000
62	A	80	ILE	0	0.020	0.011	35.504	0.322	0.322	0.000	0.000	0.000	0.000
63	A	81	TYR	0	-0.054	-0.044	37.180	-0.066	-0.066	0.000	0.000	0.000	0.000
64	A	82	LEU	0	0.011	0.024	35.910	0.004	0.004	0.000	0.000	0.000	0.000
65	A	83	VAL	0	-0.009	0.001	39.532	0.161	0.161	0.000	0.000	0.000	0.000
66	A	84	SER	0	0.006	0.001	42.296	0.040	0.040	0.000	0.000	0.000	0.000
67	A	85	ASN	0	0.034	0.008	44.567	0.016	0.016	0.000	0.000	0.000	0.000
68	A	86	TYR	0	0.030	0.030	45.536	-0.028	-0.028	0.000	0.000	0.000	0.000
69	A	87	GLY	0	0.028	0.010	46.977	0.046	0.046	0.000	0.000	0.000	0.000
70	A	88	PHE	0	0.013	-0.002	39.924	0.019	0.019	0.000	0.000	0.000	0.000
71	A	89	THR	0	-0.012	-0.023	44.372	-0.044	-0.044	0.000	0.000	0.000	0.000
72	A	90	ILE	0	-0.014	-0.013	47.073	0.071	0.071	0.000	0.000	0.000	0.000
73	A	91	VAL	0	0.025	0.014	43.459	0.091	0.091	0.000	0.000	0.000	0.000
74	A	92	LEU	0	0.040	0.013	43.107	0.041	0.041	0.000	0.000	0.000	0.000
75	A	93	LEU	0	-0.022	-0.002	46.968	0.095	0.095	0.000	0.000	0.000	0.000
76	A	94	PHE	0	-0.011	-0.005	49.022	0.129	0.129	0.000	0.000	0.000	0.000
77	A	95	LEU	0	0.018	0.015	43.862	0.077	0.077	0.000	0.000	0.000	0.000
78	A	96	LEU	0	-0.005	-0.002	48.339	0.048	0.048	0.000	0.000	0.000	0.000
79	A	97	ILE	0	-0.016	-0.009	50.915	0.102	0.102	0.000	0.000	0.000	0.000
80	A	98	LEU	0	0.002	0.006	48.127	0.106	0.106	0.000	0.000	0.000	0.000
81	A	99	ILE	0	-0.002	0.004	47.686	0.061	0.061	0.000	0.000	0.000	0.000
82	A	100	ILE	0	-0.043	-0.018	51.067	0.085	0.085	0.000	0.000	0.000	0.000
83	A	101	GLY	0	0.015	-0.002	54.690	0.096	0.096	0.000	0.000	0.000	0.000
84	A	102	PHE	0	-0.007	0.007	51.164	0.037	0.037	0.000	0.000	0.000	0.000
85	A	103	VAL	0	-0.013	-0.017	53.337	0.090	0.090	0.000	0.000	0.000	0.000
86	A	104	TYR	0	-0.048	-0.043	55.148	0.061	0.061	0.000	0.000	0.000	0.000
87	A	105	GLU	-1	-0.956	-0.944	57.809	-5.274	-5.274	0.000	0.000	0.000	0.000
88	A	106	ILE	0	-0.046	-0.031	54.204	0.080	0.080	0.000	0.000	0.000	0.000
89	A	107	ASN	0	-0.073	-0.028	55.913	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	108	THR	0	-0.032	-0.037	51.757	-0.129	-0.129	0.000	0.000	0.000	0.000
91	A	109	ASN	0	-0.086	-0.038	53.337	-0.126	-0.126	0.000	0.000	0.000	0.000
92	A	110	ALA	-1	-0.893	-0.923	55.047	-5.745	-5.745	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)