FMO DATABASE

FMODB ID: 9L6R2

Calculation Name: 2FF0-A-Other547

Preferred Name: Steroidogenic factor 1

Target Type: SINGLE PROTEIN

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2FF0

Chain ID: A

ChEMBL ID: CHEMBL1764943

UniProt ID: P33242

Base Structure: SolutionNMR

Registration Date: 2025-10-04

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	102
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-778212.045794
FMO2-HF: Nuclear repulsion	734211.239888
FMO2-HF: Total energy	-44000.805906
FMO2-MP2: Total energy	-44120.252902

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:10:ASP)

Summations of interaction energy for fragment #1(A:10:ASP)

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.
-3.786	-1.631	-0.013	-1.144	-0.999	0.001

Interaction energy analysis for fragmet #1(A:10:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.050 / q_NPA : -0.034

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

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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	12	LEU	0	-0.015	-0.021	3.469	-8.927	-6.993	-0.010	-1.104	-0.820	0.001
10	A	19	LYS	1	1.007	1.011	4.140	8.879	8.906	-0.001	-0.016	-0.010	0.000
11	A	20	VAL	0	-0.048	-0.020	3.966	2.127	2.323	-0.001	-0.022	-0.174	0.000
12	A	21	SER	0	-0.025	-0.050	5.100	-1.751	-1.753	-0.001	-0.002	0.005	0.000
4	A	13	CYS	0	-0.058	-0.002	6.228	2.258	2.258	0.000	0.000	0.000	0.000
5	A	14	PRO	0	0.073	0.040	9.384	-0.137	-0.137	0.000	0.000	0.000	0.000
6	A	15	VAL	0	-0.009	-0.008	12.373	0.079	0.079	0.000	0.000	0.000	0.000
7	A	16	CYS	0	-0.046	-0.029	12.351	-0.068	-0.068	0.000	0.000	0.000	0.000
8	A	17	GLY	0	0.082	0.041	10.153	0.009	0.009	0.000	0.000	0.000	0.000
9	A	18	ASP	-1	-0.770	-0.869	9.112	-3.768	-3.768	0.000	0.000	0.000	0.000
13	A	22	GLY	0	0.018	0.002	7.858	0.887	0.887	0.000	0.000	0.000	0.000
14	A	23	TYR	0	-0.022	-0.030	9.184	-0.121	-0.121	0.000	0.000	0.000	0.000
15	A	24	HIS	1	0.780	0.866	12.063	0.623	0.623	0.000	0.000	0.000	0.000
16	A	25	TYR	0	0.036	0.017	14.751	-0.048	-0.048	0.000	0.000	0.000	0.000
17	A	26	GLY	0	0.063	0.027	17.000	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	27	LEU	0	0.032	0.021	12.911	0.212	0.212	0.000	0.000	0.000	0.000
19	A	28	LEU	0	-0.002	0.023	7.433	-0.592	-0.592	0.000	0.000	0.000	0.000
20	A	29	THR	0	0.005	-0.028	9.668	-0.684	-0.684	0.000	0.000	0.000	0.000
21	A	30	CYS	0	0.019	0.031	8.753	-0.118	-0.118	0.000	0.000	0.000	0.000
22	A	31	GLU	-1	-0.707	-0.827	10.173	-0.930	-0.930	0.000	0.000	0.000	0.000
23	A	32	SER	0	0.016	0.004	12.611	0.472	0.472	0.000	0.000	0.000	0.000
24	A	33	CYS	0	-0.012	-0.034	12.826	0.129	0.129	0.000	0.000	0.000	0.000
25	A	34	LYS	1	0.901	0.945	14.480	1.137	1.137	0.000	0.000	0.000	0.000
26	A	35	GLY	0	-0.008	-0.006	16.423	0.154	0.154	0.000	0.000	0.000	0.000
27	A	36	PHE	0	0.013	-0.001	17.944	0.096	0.096	0.000	0.000	0.000	0.000
28	A	37	PHE	0	0.033	0.022	18.666	0.095	0.095	0.000	0.000	0.000	0.000
29	A	38	LYS	1	0.892	0.941	20.450	0.559	0.559	0.000	0.000	0.000	0.000
30	A	39	ARG	1	0.970	0.979	21.821	0.841	0.841	0.000	0.000	0.000	0.000
31	A	40	THR	0	0.000	0.011	22.956	0.026	0.026	0.000	0.000	0.000	0.000
32	A	41	VAL	0	0.041	0.018	24.073	0.040	0.040	0.000	0.000	0.000	0.000
33	A	42	GLN	0	0.031	0.016	25.061	0.035	0.035	0.000	0.000	0.000	0.000
34	A	43	ASN	0	-0.083	-0.046	27.769	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	44	ASN	0	0.017	0.016	29.618	0.018	0.018	0.000	0.000	0.000	0.000
36	A	45	LYS	1	0.866	0.949	27.117	0.494	0.494	0.000	0.000	0.000	0.000
37	A	46	HIS	0	0.047	0.034	28.817	0.000	0.000	0.000	0.000	0.000	0.000
38	A	47	TYR	0	-0.007	-0.020	26.569	-0.035	-0.035	0.000	0.000	0.000	0.000
39	A	48	THR	0	0.016	-0.011	30.269	0.039	0.039	0.000	0.000	0.000	0.000
40	A	49	CYS	0	-0.094	-0.053	28.370	-0.050	-0.050	0.000	0.000	0.000	0.000
41	A	50	THR	0	0.048	0.024	30.518	0.018	0.018	0.000	0.000	0.000	0.000
42	A	51	GLU	-1	-0.825	-0.894	32.046	-0.281	-0.281	0.000	0.000	0.000	0.000
43	A	52	SER	0	-0.026	-0.020	28.083	-0.051	-0.051	0.000	0.000	0.000	0.000
44	A	53	GLN	0	0.062	0.019	27.828	-0.034	-0.034	0.000	0.000	0.000	0.000
45	A	54	SER	0	-0.024	-0.010	24.200	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	55	CYS	0	0.040	0.052	23.946	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	56	LYS	1	0.894	0.933	18.372	0.897	0.897	0.000	0.000	0.000	0.000
48	A	57	ILE	0	-0.039	-0.012	16.829	-0.082	-0.082	0.000	0.000	0.000	0.000
49	A	58	ASP	-1	-0.764	-0.870	16.281	-1.261	-1.261	0.000	0.000	0.000	0.000
50	A	59	LYS	1	0.944	0.948	11.807	2.862	2.862	0.000	0.000	0.000	0.000
51	A	60	THR	0	0.066	0.044	15.901	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	61	GLN	0	0.027	0.001	19.690	0.120	0.120	0.000	0.000	0.000	0.000
53	A	62	ARG	1	0.748	0.851	12.370	2.658	2.658	0.000	0.000	0.000	0.000
54	A	63	LYS	1	0.903	0.941	19.249	1.236	1.236	0.000	0.000	0.000	0.000
55	A	64	ARG	1	1.032	1.027	21.902	0.682	0.682	0.000	0.000	0.000	0.000
56	A	65	CYS	0	-0.030	-0.013	23.804	0.070	0.070	0.000	0.000	0.000	0.000
57	A	66	PRO	0	0.021	0.007	23.411	-0.026	-0.026	0.000	0.000	0.000	0.000
58	A	67	PHE	0	0.067	0.037	23.858	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	68	CYS	0	0.005	-0.003	23.766	0.029	0.029	0.000	0.000	0.000	0.000
60	A	69	ARG	1	0.851	0.940	15.850	1.388	1.388	0.000	0.000	0.000	0.000
61	A	70	PHE	0	0.041	0.016	19.993	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	71	GLN	0	0.080	0.038	22.099	0.043	0.043	0.000	0.000	0.000	0.000
63	A	72	LYS	1	0.923	1.000	16.864	0.600	0.600	0.000	0.000	0.000	0.000
64	A	73	CYS	0	-0.067	-0.052	17.774	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	74	LEU	0	0.007	0.002	18.847	0.100	0.100	0.000	0.000	0.000	0.000
66	A	75	THR	0	-0.025	-0.017	21.018	0.097	0.097	0.000	0.000	0.000	0.000
67	A	76	VAL	0	-0.079	-0.043	15.406	0.067	0.067	0.000	0.000	0.000	0.000
68	A	77	GLY	0	0.065	0.042	17.250	0.163	0.163	0.000	0.000	0.000	0.000
69	A	78	MET	0	-0.118	-0.042	16.232	-0.033	-0.033	0.000	0.000	0.000	0.000
70	A	79	ARG	1	0.887	0.921	18.731	-0.262	-0.262	0.000	0.000	0.000	0.000
71	A	80	LEU	0	0.073	0.022	21.489	-0.048	-0.048	0.000	0.000	0.000	0.000
72	A	81	GLU	-1	-0.800	-0.872	23.987	0.242	0.242	0.000	0.000	0.000	0.000
73	A	82	ALA	0	-0.007	0.001	20.967	0.019	0.019	0.000	0.000	0.000	0.000
74	A	83	VAL	0	-0.070	-0.034	22.125	-0.060	-0.060	0.000	0.000	0.000	0.000
75	A	84	ARG	1	0.859	0.923	24.006	0.028	0.028	0.000	0.000	0.000	0.000
76	A	85	ALA	0	-0.026	-0.037	26.444	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	86	ASP	-1	-0.740	-0.817	28.263	-0.088	-0.088	0.000	0.000	0.000	0.000
78	A	87	ARG	1	0.919	0.946	29.103	0.229	0.229	0.000	0.000	0.000	0.000
79	A	88	MET	0	-0.002	0.011	28.219	-0.029	-0.029	0.000	0.000	0.000	0.000
80	A	89	ARG	1	0.993	0.975	24.126	0.275	0.275	0.000	0.000	0.000	0.000
81	A	90	GLY	0	0.026	0.030	23.706	0.013	0.013	0.000	0.000	0.000	0.000
82	A	91	GLY	0	0.004	0.006	23.326	0.019	0.019	0.000	0.000	0.000	0.000
83	A	92	ARG	1	0.875	0.929	18.474	-0.491	-0.491	0.000	0.000	0.000	0.000
84	A	93	ASN	0	0.068	0.037	23.916	0.003	0.003	0.000	0.000	0.000	0.000
85	A	94	LYS	1	0.972	0.956	25.448	-0.246	-0.246	0.000	0.000	0.000	0.000
86	A	95	PHE	0	0.028	0.016	19.916	0.037	0.037	0.000	0.000	0.000	0.000
87	A	96	GLY	0	0.002	0.004	21.396	0.092	0.092	0.000	0.000	0.000	0.000
88	A	97	PRO	0	0.024	-0.013	20.419	0.107	0.107	0.000	0.000	0.000	0.000
89	A	98	MET	0	-0.011	0.023	16.435	0.134	0.134	0.000	0.000	0.000	0.000
90	A	99	TYR	0	0.006	0.005	15.377	0.155	0.155	0.000	0.000	0.000	0.000
91	A	100	LYS	1	0.957	0.970	14.835	-1.062	-1.062	0.000	0.000	0.000	0.000
92	A	101	ARG	1	0.936	0.985	16.774	-0.945	-0.945	0.000	0.000	0.000	0.000
93	A	102	ASP	-1	-0.779	-0.873	12.469	2.901	2.901	0.000	0.000	0.000	0.000
94	A	103	ARG	1	0.956	0.981	8.285	-3.221	-3.221	0.000	0.000	0.000	0.000
95	A	104	ALA	0	-0.015	-0.011	11.874	0.563	0.563	0.000	0.000	0.000	0.000
96	A	105	LEU	0	0.010	0.001	14.131	0.139	0.139	0.000	0.000	0.000	0.000
97	A	106	LYS	1	0.851	0.916	6.128	-8.729	-8.729	0.000	0.000	0.000	0.000
98	A	107	GLN	0	-0.045	-0.020	5.522	0.354	0.354	0.000	0.000	0.000	0.000
99	A	108	GLN	0	0.001	0.014	9.696	-0.142	-0.142	0.000	0.000	0.000	0.000
100	A	109	LYS	1	0.900	0.954	9.442	-5.016	-5.016	0.000	0.000	0.000	0.000
101	A	110	LYS	1	0.948	0.965	12.469	-1.957	-1.957	0.000	0.000	0.000	0.000
102	A	111	ALA	-1	-0.880	-0.930	14.547	2.117	2.117	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ASP)