FMO DATABASE

FMODB ID: 8239Y

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	OptHSide
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	-408502.495678
FMO2-HF: Nuclear repulsion	377270.5691
FMO2-HF: Total energy	-31231.926578
FMO2-MP2: Total energy	-31318.691383

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.
-3.974	-0.505	1.591	-1.82	-3.24	0.003

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 : -0.051 / q_NPA : -0.041

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	0.014	0.011	3.799	1.613	2.980	-0.025	-0.550	-0.792	0.001
4	D	10	HIS	0	-0.041	-0.005	5.853	0.495	0.495	0.000	0.000	0.000	0.000
5	D	11	ALA	0	0.030	0.022	5.814	0.400	0.400	0.000	0.000	0.000	0.000
6	D	12	MET	0	-0.081	-0.030	2.719	-2.197	-1.459	1.402	-0.693	-1.447	0.007
7	D	13	ARG	1	0.828	0.856	7.525	-0.006	-0.006	0.000	0.000	0.000	0.000
8	D	14	ASP	-1	-0.852	-0.911	10.620	-0.105	-0.105	0.000	0.000	0.000	0.000
9	D	15	MET	0	-0.085	-0.039	9.980	-0.094	-0.094	0.000	0.000	0.000	0.000
10	D	16	ALA	0	0.018	0.005	11.590	-0.047	-0.047	0.000	0.000	0.000	0.000
11	D	17	GLY	0	0.048	0.033	13.424	-0.068	-0.068	0.000	0.000	0.000	0.000
12	D	18	ARG	1	0.916	0.947	14.376	-0.217	-0.217	0.000	0.000	0.000	0.000
13	D	19	PHE	0	0.008	-0.008	12.981	-0.039	-0.039	0.000	0.000	0.000	0.000
14	D	20	GLU	-1	-0.795	-0.869	17.261	0.157	0.157	0.000	0.000	0.000	0.000
15	D	21	VAL	0	-0.009	-0.003	19.533	-0.027	-0.027	0.000	0.000	0.000	0.000
16	D	22	HIS	0	-0.018	0.003	18.325	-0.038	-0.038	0.000	0.000	0.000	0.000
17	D	23	ALA	0	0.001	-0.004	21.336	-0.014	-0.014	0.000	0.000	0.000	0.000
18	D	24	GLN	0	-0.010	-0.012	23.106	-0.028	-0.028	0.000	0.000	0.000	0.000
19	D	25	THR	0	-0.042	-0.023	24.675	-0.018	-0.018	0.000	0.000	0.000	0.000
20	D	26	VAL	0	0.017	0.005	25.278	-0.011	-0.011	0.000	0.000	0.000	0.000
21	D	27	GLU	-1	-0.899	-0.951	25.728	0.134	0.134	0.000	0.000	0.000	0.000
22	D	28	ASP	-1	-0.800	-0.884	29.165	0.060	0.060	0.000	0.000	0.000	0.000
23	D	29	GLU	-1	-0.947	-0.981	29.508	0.104	0.104	0.000	0.000	0.000	0.000
24	D	30	ALA	0	0.012	0.005	31.482	-0.006	-0.006	0.000	0.000	0.000	0.000
25	D	31	ARG	1	0.800	0.877	32.816	-0.079	-0.079	0.000	0.000	0.000	0.000
26	D	32	ARG	1	0.853	0.919	34.792	-0.067	-0.067	0.000	0.000	0.000	0.000
27	D	33	MET	0	0.027	0.023	35.110	-0.003	-0.003	0.000	0.000	0.000	0.000
28	D	34	TRP	0	-0.008	0.002	37.423	-0.001	-0.001	0.000	0.000	0.000	0.000
29	D	35	ALA	0	-0.012	-0.010	39.231	-0.004	-0.004	0.000	0.000	0.000	0.000
30	D	36	SER	0	-0.071	-0.044	40.315	-0.004	-0.004	0.000	0.000	0.000	0.000
31	D	37	ALA	0	-0.049	-0.018	41.455	-0.002	-0.002	0.000	0.000	0.000	0.000
32	D	38	GLN	0	-0.056	-0.011	43.253	-0.002	-0.002	0.000	0.000	0.000	0.000
33	D	56	THR	0	0.024	0.000	43.935	0.001	0.001	0.000	0.000	0.000	0.000
34	D	57	MET	0	0.053	0.031	39.985	0.001	0.001	0.000	0.000	0.000	0.000
35	D	58	ALA	0	0.002	-0.006	38.852	0.004	0.004	0.000	0.000	0.000	0.000
36	D	59	GLN	0	0.030	0.016	36.588	0.010	0.010	0.000	0.000	0.000	0.000
37	D	60	MET	0	0.044	0.032	34.915	0.007	0.007	0.000	0.000	0.000	0.000
38	D	61	ASN	0	-0.001	-0.001	34.005	0.009	0.009	0.000	0.000	0.000	0.000
39	D	62	GLN	0	-0.039	-0.039	30.617	-0.001	-0.001	0.000	0.000	0.000	0.000
40	D	63	ALA	0	-0.006	-0.001	30.623	0.011	0.011	0.000	0.000	0.000	0.000
41	D	64	PHE	0	0.074	0.019	29.067	0.013	0.013	0.000	0.000	0.000	0.000
42	D	65	ARG	1	0.946	0.975	28.190	-0.114	-0.114	0.000	0.000	0.000	0.000
43	D	66	ASN	0	0.000	0.009	26.802	0.010	0.010	0.000	0.000	0.000	0.000
44	D	67	ILE	0	0.032	0.018	24.273	0.022	0.022	0.000	0.000	0.000	0.000
45	D	68	VAL	0	0.026	0.020	23.271	0.025	0.025	0.000	0.000	0.000	0.000
46	D	69	ASN	0	0.000	-0.001	22.797	0.014	0.014	0.000	0.000	0.000	0.000
47	D	70	MET	0	-0.029	-0.009	20.608	0.016	0.016	0.000	0.000	0.000	0.000
48	D	71	LEU	0	-0.030	-0.005	18.874	0.051	0.051	0.000	0.000	0.000	0.000
49	D	72	HIS	0	0.004	-0.011	18.108	0.044	0.044	0.000	0.000	0.000	0.000
50	D	73	GLY	0	-0.004	0.010	17.995	0.018	0.018	0.000	0.000	0.000	0.000
51	D	74	VAL	0	-0.039	-0.024	13.176	0.060	0.060	0.000	0.000	0.000	0.000
52	D	75	ARG	1	0.801	0.883	13.265	-0.132	-0.132	0.000	0.000	0.000	0.000
53	D	76	ASP	-1	-0.851	-0.917	13.626	0.342	0.342	0.000	0.000	0.000	0.000
54	D	77	GLY	0	-0.030	-0.026	12.610	-0.012	-0.012	0.000	0.000	0.000	0.000
55	D	78	LEU	0	0.039	0.036	8.234	0.112	0.112	0.000	0.000	0.000	0.000
56	D	79	VAL	0	0.017	0.002	8.832	0.083	0.083	0.000	0.000	0.000	0.000
57	D	80	ARG	1	0.887	0.958	10.746	-0.536	-0.536	0.000	0.000	0.000	0.000
58	D	81	ASP	-1	-0.904	-0.955	6.100	1.273	1.273	0.000	0.000	0.000	0.000
59	D	82	ALA	0	-0.005	-0.006	6.233	-0.220	-0.220	0.000	0.000	0.000	0.000
60	D	83	ASN	0	-0.009	-0.012	7.251	-0.373	-0.373	0.000	0.000	0.000	0.000
61	D	84	ASN	0	-0.037	-0.024	8.279	-0.236	-0.236	0.000	0.000	0.000	0.000
62	D	85	TYR	0	-0.043	-0.040	2.924	-2.126	-0.762	0.214	-0.577	-1.001	-0.005
63	D	86	GLU	-1	-0.752	-0.844	6.632	-0.714	-0.714	0.000	0.000	0.000	0.000
64	D	87	GLN	0	-0.015	0.000	9.243	0.006	0.006	0.000	0.000	0.000	0.000
65	D	88	GLN	0	-0.022	-0.011	6.310	-0.035	-0.035	0.000	0.000	0.000	0.000
66	D	89	GLU	-1	-0.871	-0.915	7.001	-1.792	-1.792	0.000	0.000	0.000	0.000
67	D	90	GLN	0	-0.028	-0.017	9.660	0.073	0.073	0.000	0.000	0.000	0.000
68	D	91	ALA	0	-0.014	-0.012	12.901	0.045	0.045	0.000	0.000	0.000	0.000
69	D	92	SER	0	-0.044	-0.023	11.707	0.036	0.036	0.000	0.000	0.000	0.000
70	D	93	GLN	0	0.010	-0.011	12.677	0.061	0.061	0.000	0.000	0.000	0.000
71	D	94	GLN	0	-0.031	-0.013	15.668	0.021	0.021	0.000	0.000	0.000	0.000
72	D	95	ILE	0	-0.050	-0.012	15.487	0.032	0.032	0.000	0.000	0.000	0.000
73	D	96	LEU	0	-0.050	-0.014	15.356	0.024	0.024	0.000	0.000	0.000	0.000
74	D	97	SER	0	-0.068	-0.018	19.117	0.007	0.007	0.000	0.000	0.000	0.000

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