FMO DATABASE

FMODB ID: N15NQ

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	OptAll
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	-409891.005062
FMO2-HF: Nuclear repulsion	378658.924758
FMO2-HF: Total energy	-31232.080303
FMO2-MP2: Total energy	-31318.795527

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.
-4.917	-1.117	1.87	-2.026	-3.646	-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 : -0.033 / q_NPA : -0.033

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	0.007	0.007	3.842	2.023	3.229	-0.018	-0.492	-0.697	0.001
4	D	10	HIS	0	-0.050	-0.024	6.009	0.335	0.335	0.000	0.000	0.000	0.000
5	D	11	ALA	0	0.027	0.008	6.485	0.362	0.362	0.000	0.000	0.000	0.000
6	D	12	MET	0	-0.063	-0.018	2.787	-1.803	-1.166	1.095	-0.529	-1.203	0.008
7	D	13	ARG	1	0.832	0.864	7.712	-0.124	-0.124	0.000	0.000	0.000	0.000
8	D	14	ASP	-1	-0.835	-0.901	11.111	-0.024	-0.024	0.000	0.000	0.000	0.000
9	D	15	MET	0	-0.089	-0.042	10.210	-0.114	-0.114	0.000	0.000	0.000	0.000
10	D	16	ALA	0	0.008	0.004	11.722	-0.061	-0.061	0.000	0.000	0.000	0.000
11	D	17	GLY	0	0.040	0.021	13.455	-0.080	-0.080	0.000	0.000	0.000	0.000
12	D	18	ARG	1	0.916	0.949	14.508	-0.302	-0.302	0.000	0.000	0.000	0.000
13	D	19	PHE	0	0.011	-0.005	12.818	-0.044	-0.044	0.000	0.000	0.000	0.000
14	D	20	GLU	-1	-0.789	-0.866	17.248	0.205	0.205	0.000	0.000	0.000	0.000
15	D	21	VAL	0	-0.012	-0.003	19.599	-0.032	-0.032	0.000	0.000	0.000	0.000
16	D	22	HIS	0	-0.029	-0.002	18.265	-0.047	-0.047	0.000	0.000	0.000	0.000
17	D	23	ALA	0	-0.003	0.001	21.286	-0.019	-0.019	0.000	0.000	0.000	0.000
18	D	24	GLN	0	0.002	-0.018	23.034	-0.034	-0.034	0.000	0.000	0.000	0.000
19	D	25	THR	0	-0.059	-0.030	24.807	-0.024	-0.024	0.000	0.000	0.000	0.000
20	D	26	VAL	0	0.020	0.006	25.167	-0.014	-0.014	0.000	0.000	0.000	0.000
21	D	27	GLU	-1	-0.869	-0.937	25.498	0.172	0.172	0.000	0.000	0.000	0.000
22	D	28	ASP	-1	-0.796	-0.864	29.063	0.080	0.080	0.000	0.000	0.000	0.000
23	D	29	GLU	-1	-0.922	-0.969	29.225	0.135	0.135	0.000	0.000	0.000	0.000
24	D	30	ALA	0	0.002	0.006	31.199	-0.008	-0.008	0.000	0.000	0.000	0.000
25	D	31	ARG	1	0.830	0.903	33.005	-0.102	-0.102	0.000	0.000	0.000	0.000
26	D	32	ARG	1	0.829	0.895	34.497	-0.092	-0.092	0.000	0.000	0.000	0.000
27	D	33	MET	0	0.021	0.016	35.305	-0.004	-0.004	0.000	0.000	0.000	0.000
28	D	34	TRP	0	-0.016	-0.010	37.143	-0.001	-0.001	0.000	0.000	0.000	0.000
29	D	35	ALA	0	-0.019	-0.018	39.037	-0.005	-0.005	0.000	0.000	0.000	0.000
30	D	36	SER	0	-0.064	-0.043	40.103	-0.005	-0.005	0.000	0.000	0.000	0.000
31	D	37	ALA	0	-0.047	-0.014	41.455	-0.003	-0.003	0.000	0.000	0.000	0.000
32	D	38	GLN	0	-0.060	-0.014	43.190	-0.003	-0.003	0.000	0.000	0.000	0.000
33	D	56	THR	0	0.028	0.003	43.846	0.001	0.001	0.000	0.000	0.000	0.000
34	D	57	MET	0	0.033	0.020	39.921	0.003	0.003	0.000	0.000	0.000	0.000
35	D	58	ALA	0	0.002	-0.006	38.716	0.006	0.006	0.000	0.000	0.000	0.000
36	D	59	GLN	0	0.026	0.009	36.379	0.011	0.011	0.000	0.000	0.000	0.000
37	D	60	MET	0	0.043	0.036	34.767	0.008	0.008	0.000	0.000	0.000	0.000
38	D	61	ASN	0	0.016	0.011	33.814	0.013	0.013	0.000	0.000	0.000	0.000
39	D	62	GLN	0	0.012	-0.001	30.259	-0.001	-0.001	0.000	0.000	0.000	0.000
40	D	63	ALA	0	-0.002	0.002	30.513	0.013	0.013	0.000	0.000	0.000	0.000
41	D	64	PHE	0	0.062	0.014	29.008	0.014	0.014	0.000	0.000	0.000	0.000
42	D	65	ARG	1	0.911	0.950	28.118	-0.134	-0.134	0.000	0.000	0.000	0.000
43	D	66	ASN	0	-0.007	0.006	26.660	0.011	0.011	0.000	0.000	0.000	0.000
44	D	67	ILE	0	0.040	0.021	24.158	0.024	0.024	0.000	0.000	0.000	0.000
45	D	68	VAL	0	0.018	0.016	23.190	0.028	0.028	0.000	0.000	0.000	0.000
46	D	69	ASN	0	-0.012	-0.014	22.791	0.017	0.017	0.000	0.000	0.000	0.000
47	D	70	MET	0	-0.047	-0.019	20.430	0.017	0.017	0.000	0.000	0.000	0.000
48	D	71	LEU	0	-0.013	0.004	18.684	0.058	0.058	0.000	0.000	0.000	0.000
49	D	72	HIS	0	-0.002	-0.003	17.940	0.058	0.058	0.000	0.000	0.000	0.000
50	D	73	GLY	0	0.018	0.014	17.884	0.028	0.028	0.000	0.000	0.000	0.000
51	D	74	VAL	0	-0.033	-0.018	13.086	0.068	0.068	0.000	0.000	0.000	0.000
52	D	75	ARG	1	0.777	0.854	13.167	-0.170	-0.170	0.000	0.000	0.000	0.000
53	D	76	ASP	-1	-0.826	-0.903	13.621	0.431	0.431	0.000	0.000	0.000	0.000
54	D	77	GLY	0	-0.075	-0.046	12.312	-0.016	-0.016	0.000	0.000	0.000	0.000
55	D	78	LEU	0	0.036	0.021	8.023	0.120	0.120	0.000	0.000	0.000	0.000
56	D	79	VAL	0	0.004	0.000	9.088	0.088	0.088	0.000	0.000	0.000	0.000
57	D	80	ARG	1	0.891	0.965	10.838	-0.629	-0.629	0.000	0.000	0.000	0.000
58	D	81	ASP	-1	-0.848	-0.930	6.347	1.239	1.239	0.000	0.000	0.000	0.000
59	D	82	ALA	0	-0.010	0.000	6.127	-0.073	-0.073	0.000	0.000	0.000	0.000
60	D	83	ASN	0	0.000	0.003	7.154	-0.466	-0.466	0.000	0.000	0.000	0.000
61	D	84	ASN	0	-0.050	-0.035	7.843	-0.313	-0.313	0.000	0.000	0.000	0.000
62	D	85	TYR	0	-0.054	-0.037	2.691	-3.108	-1.151	0.793	-1.005	-1.746	-0.010
63	D	86	GLU	-1	-0.736	-0.843	5.942	-0.746	-0.746	0.000	0.000	0.000	0.000
64	D	87	GLN	0	-0.027	-0.005	8.689	0.000	0.000	0.000	0.000	0.000	0.000
65	D	88	GLN	0	-0.037	-0.028	6.214	-0.060	-0.060	0.000	0.000	0.000	0.000
66	D	89	GLU	-1	-0.868	-0.902	6.840	-2.210	-2.210	0.000	0.000	0.000	0.000
67	D	90	GLN	0	-0.010	0.000	9.470	0.090	0.090	0.000	0.000	0.000	0.000
68	D	91	ALA	0	-0.014	-0.012	12.731	0.055	0.055	0.000	0.000	0.000	0.000
69	D	92	SER	0	-0.052	-0.037	11.314	0.032	0.032	0.000	0.000	0.000	0.000
70	D	93	GLN	0	0.006	-0.012	12.297	0.083	0.083	0.000	0.000	0.000	0.000
71	D	94	GLN	0	-0.012	0.001	15.390	0.039	0.039	0.000	0.000	0.000	0.000
72	D	95	ILE	0	-0.047	-0.016	15.089	0.038	0.038	0.000	0.000	0.000	0.000
73	D	96	LEU	0	-0.043	-0.011	15.019	0.028	0.028	0.000	0.000	0.000	0.000
74	D	97	SER	0	-0.086	-0.034	18.843	0.021	0.021	0.000	0.000	0.000	0.000

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