FMO DATABASE

FMODB ID: Q5M2Y

Calculation Name: 6OGF-T-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6OGF

Chain ID: T

ChEMBL ID:

UniProt ID: P0ADY7

Base Structure: ElectronMicroscopy

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	88
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-599942.335546
FMO2-HF: Nuclear repulsion	564919.162625
FMO2-HF: Total energy	-35023.17292
FMO2-MP2: Total energy	-35127.284389

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:SER)

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

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.
68.805	72.653	11.527	-7.504	-7.871	-0.05

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.818 / q_NPA : 0.891

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	3	SER	0	0.059	0.059	3.848	3.159	4.437	-0.002	-0.498	-0.779	-0.001
4	A	4	THR	0	0.059	0.019	4.792	4.711	4.785	-0.001	-0.008	-0.065	0.000
34	A	34	GLN	0	-0.002	-0.023	2.498	-17.741	-15.495	1.630	-1.681	-2.194	-0.021
37	A	37	HIS	0	0.029	0.027	2.111	-10.039	-10.125	9.895	-5.228	-4.581	-0.028
38	A	38	LEU	0	-0.043	-0.044	3.773	0.514	0.850	0.005	-0.089	-0.252	0.000
5	A	5	GLU	-1	-0.797	-0.923	5.723	-44.366	-44.366	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.031	0.004	6.236	2.609	2.609	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.025	-0.018	7.478	2.957	2.957	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.028	0.007	9.724	2.346	2.346	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.863	0.947	8.627	32.682	32.682	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.044	0.011	9.314	1.133	1.133	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.043	-0.021	13.074	1.443	1.443	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.028	-0.020	15.059	1.405	1.405	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.872	-0.906	15.227	-18.936	-18.936	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.074	-0.044	15.088	0.649	0.649	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.033	0.022	18.273	0.903	0.903	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.837	0.911	20.002	13.272	13.272	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.797	-0.910	21.706	-13.842	-13.842	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.007	-0.004	18.501	-0.634	-0.634	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.046	-0.016	18.261	-0.865	-0.865	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.895	-0.930	19.492	-15.279	-15.279	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.029	-0.007	15.240	-0.747	-0.747	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.025	-0.015	16.680	-0.694	-0.694	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.016	0.024	19.438	0.537	0.537	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.027	-0.003	18.351	-0.978	-0.978	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.809	-0.901	17.702	-15.314	-15.314	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.039	0.034	14.758	-1.177	-1.177	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.023	-0.010	13.675	-1.539	-1.539	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.016	-0.020	12.916	-1.758	-1.758	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.057	0.048	13.029	-1.047	-1.047	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.002	0.002	9.155	-2.546	-2.546	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.035	-0.033	8.199	-3.817	-3.817	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.025	-0.013	9.376	-0.454	-0.454	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.068	0.046	7.860	-0.732	-0.732	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.003	-0.007	5.640	-1.261	-1.261	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.014	-0.010	8.445	0.781	0.781	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.029	-0.010	6.368	3.624	3.624	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.047	0.027	8.473	2.570	2.570	0.000	0.000	0.000	0.000
41	A	41	HIS	1	0.772	0.858	6.986	31.662	31.662	0.000	0.000	0.000	0.000
42	A	42	PHE	0	-0.023	-0.027	9.111	2.041	2.041	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.019	0.014	12.105	1.852	1.852	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.812	-0.873	10.076	-26.026	-26.026	0.000	0.000	0.000	0.000
45	A	45	HIS	0	0.072	0.040	12.066	0.876	0.876	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.916	0.939	15.019	15.662	15.662	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.944	0.957	15.308	15.813	15.813	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.795	-0.856	10.936	-22.677	-22.677	0.000	0.000	0.000	0.000
49	A	49	HIS	0	0.039	-0.003	13.140	-1.524	-1.524	0.000	0.000	0.000	0.000
50	A	50	HIS	0	0.041	0.018	13.982	-0.917	-0.917	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.011	0.005	9.125	-0.829	-0.829	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.893	0.959	10.708	17.118	17.118	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.978	0.988	12.957	16.242	16.242	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.014	0.005	10.579	0.593	0.593	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.016	0.001	8.791	-0.531	-0.531	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.036	0.007	10.969	0.422	0.422	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.942	0.999	12.527	20.157	20.157	0.000	0.000	0.000	0.000
58	A	58	MET	0	0.005	0.019	6.447	0.125	0.125	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.034	0.014	11.880	0.696	0.696	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.060	-0.053	14.412	1.078	1.078	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.010	-0.008	14.318	1.417	1.417	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.973	0.978	13.410	20.658	20.658	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.843	0.900	15.978	14.598	14.598	0.000	0.000	0.000	0.000
64	A	64	LYS	1	1.000	0.999	19.220	14.495	14.495	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.015	0.017	16.096	0.628	0.628	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.001	0.008	18.201	0.428	0.428	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.917	-0.957	21.172	-12.363	-12.363	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.043	-0.037	23.326	0.815	0.815	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.005	-0.002	20.866	0.441	0.441	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.969	0.990	24.131	11.253	11.253	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.869	0.942	26.797	10.305	10.305	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.894	0.955	27.814	10.600	10.600	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.757	-0.886	27.860	-10.565	-10.565	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.015	0.008	27.453	-0.452	-0.452	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.023	0.035	28.449	-0.192	-0.192	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.909	0.934	23.650	12.612	12.612	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.007	0.001	23.223	-0.661	-0.661	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.044	-0.047	23.953	-0.340	-0.340	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.005	0.002	22.879	-0.623	-0.623	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.009	-0.006	18.129	-0.597	-0.597	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.084	-0.040	19.884	-0.788	-0.788	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.880	-0.929	21.534	-13.237	-13.237	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.838	0.923	18.198	16.183	16.183	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.035	-0.021	13.495	-1.029	-1.029	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.043	0.041	16.534	-0.762	-0.762	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.117	-0.061	15.914	-0.811	-0.811	0.000	0.000	0.000	0.000
87	A	87	ARG	0	-0.015	0.008	19.454	0.330	0.330	0.000	0.000	0.000	0.000
88	A	88	ARG	0	0.007	0.011	17.155	3.100	3.100	0.000	0.000	0.000	0.000

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