FMO DATABASE

FMODB ID: GN951

Calculation Name: 3OGI-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OGI

Chain ID: D

ChEMBL ID:

UniProt ID: P9WNI7

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptH
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	74
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-408286.334838
FMO2-HF: Nuclear repulsion	377054.810518
FMO2-HF: Total energy	-31231.52432
FMO2-MP2: Total energy	-31318.319368

3D Structure

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(D:7:THR)

Summations of interaction energy for fragment #1(D:7:THR)

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.
-3.43	0.083999999999999	2.116	-2.004	-3.625	0.001

Interaction energy analysis for fragmet #1(D:7:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.053 / q_NPA : -0.057

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	D	9	PRO	0	0.057	0.020	3.799	1.654	3.093	-0.024	-0.580	-0.835	0.001
4	D	10	HIS	0	-0.001	0.020	5.851	0.589	0.589	0.000	0.000	0.000	0.000
5	D	11	ALA	0	0.044	0.029	5.688	0.413	0.413	0.000	0.000	0.000	0.000
6	D	12	MET	0	-0.076	-0.028	2.719	-2.178	-1.481	1.477	-0.692	-1.481	0.007
7	D	13	ARG	1	0.848	0.907	7.521	0.085	0.085	0.000	0.000	0.000	0.000
8	D	14	ASP	-1	-0.882	-0.930	10.629	-0.158	-0.158	0.000	0.000	0.000	0.000
9	D	15	MET	0	-0.088	-0.039	9.983	-0.070	-0.070	0.000	0.000	0.000	0.000
10	D	16	ALA	0	0.020	0.002	11.575	-0.040	-0.040	0.000	0.000	0.000	0.000
11	D	17	GLY	0	0.040	0.030	13.424	-0.056	-0.056	0.000	0.000	0.000	0.000
12	D	18	ARG	1	0.911	0.947	14.373	-0.161	-0.161	0.000	0.000	0.000	0.000
13	D	19	PHE	0	-0.002	-0.015	13.027	-0.025	-0.025	0.000	0.000	0.000	0.000
14	D	20	GLU	-1	-0.781	-0.868	17.261	0.124	0.124	0.000	0.000	0.000	0.000
15	D	21	VAL	0	-0.016	-0.004	19.533	-0.022	-0.022	0.000	0.000	0.000	0.000
16	D	22	HIS	0	-0.020	-0.009	18.297	-0.027	-0.027	0.000	0.000	0.000	0.000
17	D	23	ALA	0	0.003	-0.002	21.340	-0.011	-0.011	0.000	0.000	0.000	0.000
18	D	24	GLN	0	-0.015	-0.010	23.106	-0.022	-0.022	0.000	0.000	0.000	0.000
19	D	25	THR	0	-0.014	0.007	24.892	-0.014	-0.014	0.000	0.000	0.000	0.000
20	D	26	VAL	0	0.002	-0.005	25.009	-0.008	-0.008	0.000	0.000	0.000	0.000
21	D	27	GLU	-1	-0.961	-0.979	26.073	0.098	0.098	0.000	0.000	0.000	0.000
22	D	28	ASP	-1	-0.885	-0.953	29.165	0.053	0.053	0.000	0.000	0.000	0.000
23	D	29	GLU	-1	-0.991	-1.009	29.804	0.078	0.078	0.000	0.000	0.000	0.000
24	D	30	ALA	0	0.019	0.008	31.505	-0.005	-0.005	0.000	0.000	0.000	0.000
25	D	31	ARG	1	0.854	0.932	32.676	-0.060	-0.060	0.000	0.000	0.000	0.000
26	D	32	ARG	1	0.910	0.951	35.262	-0.047	-0.047	0.000	0.000	0.000	0.000
27	D	33	MET	0	0.033	0.019	35.003	-0.002	-0.002	0.000	0.000	0.000	0.000
28	D	34	TRP	0	-0.004	0.005	37.430	-0.001	-0.001	0.000	0.000	0.000	0.000
29	D	35	ALA	0	-0.010	-0.011	39.231	-0.003	-0.003	0.000	0.000	0.000	0.000
30	D	36	SER	0	-0.069	-0.034	40.720	-0.003	-0.003	0.000	0.000	0.000	0.000
31	D	37	ALA	0	-0.046	-0.013	41.442	-0.002	-0.002	0.000	0.000	0.000	0.000
32	D	38	GLN	0	-0.058	-0.015	43.253	-0.002	-0.002	0.000	0.000	0.000	0.000
33	D	56	THR	0	0.017	-0.001	44.110	0.001	0.001	0.000	0.000	0.000	0.000
34	D	57	MET	0	0.065	0.034	39.926	0.001	0.001	0.000	0.000	0.000	0.000
35	D	58	ALA	0	0.004	-0.004	38.901	0.004	0.004	0.000	0.000	0.000	0.000
36	D	59	GLN	0	0.030	0.017	36.667	0.008	0.008	0.000	0.000	0.000	0.000
37	D	60	MET	0	0.041	0.031	34.986	0.006	0.006	0.000	0.000	0.000	0.000
38	D	61	ASN	0	0.005	0.003	34.013	0.005	0.005	0.000	0.000	0.000	0.000
39	D	62	GLN	0	-0.047	-0.033	30.761	-0.002	-0.002	0.000	0.000	0.000	0.000
40	D	63	ALA	0	-0.006	-0.003	30.694	0.009	0.009	0.000	0.000	0.000	0.000
41	D	64	PHE	0	0.074	0.019	29.123	0.011	0.011	0.000	0.000	0.000	0.000
42	D	65	ARG	1	0.949	0.974	28.190	-0.091	-0.091	0.000	0.000	0.000	0.000
43	D	66	ASN	0	-0.005	0.002	26.879	0.009	0.009	0.000	0.000	0.000	0.000
44	D	67	ILE	0	0.029	0.014	24.226	0.018	0.018	0.000	0.000	0.000	0.000
45	D	68	VAL	0	0.030	0.022	23.271	0.021	0.021	0.000	0.000	0.000	0.000
46	D	69	ASN	0	0.007	0.004	22.797	0.012	0.012	0.000	0.000	0.000	0.000
47	D	70	MET	0	-0.046	-0.016	20.707	0.014	0.014	0.000	0.000	0.000	0.000
48	D	71	LEU	0	-0.027	-0.005	18.927	0.045	0.045	0.000	0.000	0.000	0.000
49	D	72	HIS	0	0.032	0.000	18.108	0.038	0.038	0.000	0.000	0.000	0.000
50	D	73	GLY	0	-0.005	0.008	18.081	0.016	0.016	0.000	0.000	0.000	0.000
51	D	74	VAL	0	-0.034	-0.017	13.155	0.054	0.054	0.000	0.000	0.000	0.000
52	D	75	ARG	1	0.841	0.911	13.265	-0.091	-0.091	0.000	0.000	0.000	0.000
53	D	76	ASP	-1	-0.867	-0.937	13.641	0.282	0.282	0.000	0.000	0.000	0.000
54	D	77	GLY	0	-0.033	-0.028	12.626	-0.011	-0.011	0.000	0.000	0.000	0.000
55	D	78	LEU	0	0.042	0.042	8.350	0.097	0.097	0.000	0.000	0.000	0.000
56	D	79	VAL	0	0.015	0.000	8.845	0.073	0.073	0.000	0.000	0.000	0.000
57	D	80	ARG	1	0.888	0.955	10.753	-0.470	-0.470	0.000	0.000	0.000	0.000
58	D	81	ASP	-1	-0.912	-0.955	6.045	1.294	1.294	0.000	0.000	0.000	0.000
59	D	82	ALA	0	-0.014	-0.013	6.237	-0.217	-0.217	0.000	0.000	0.000	0.000
60	D	83	ASN	0	-0.007	-0.015	7.254	-0.369	-0.369	0.000	0.000	0.000	0.000
61	D	84	ASN	0	-0.036	-0.030	8.342	-0.197	-0.197	0.000	0.000	0.000	0.000
62	D	85	TYR	0	-0.002	-0.004	2.489	-2.300	-0.922	0.663	-0.732	-1.309	-0.007
63	D	86	GLU	-1	-0.774	-0.880	6.623	-0.698	-0.698	0.000	0.000	0.000	0.000
64	D	87	GLN	0	-0.018	-0.002	9.230	0.020	0.020	0.000	0.000	0.000	0.000
65	D	88	GLN	0	-0.012	-0.013	6.292	-0.121	-0.121	0.000	0.000	0.000	0.000
66	D	89	GLU	-1	-0.919	-0.950	7.774	-1.400	-1.400	0.000	0.000	0.000	0.000
67	D	90	GLN	0	-0.033	-0.025	9.551	0.073	0.073	0.000	0.000	0.000	0.000
68	D	91	ALA	0	-0.008	-0.011	13.070	0.047	0.047	0.000	0.000	0.000	0.000
69	D	92	SER	0	-0.055	-0.028	11.885	0.051	0.051	0.000	0.000	0.000	0.000
70	D	93	GLN	0	0.039	0.004	12.579	0.077	0.077	0.000	0.000	0.000	0.000
71	D	94	GLN	0	-0.053	-0.026	15.592	0.015	0.015	0.000	0.000	0.000	0.000
72	D	95	ILE	0	-0.066	-0.017	15.744	0.028	0.028	0.000	0.000	0.000	0.000
73	D	96	LEU	0	-0.059	-0.021	15.446	0.025	0.025	0.000	0.000	0.000	0.000
74	D	97	SER	0	-0.046	0.001	19.041	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:7:THR)