FMO DATABASE

FMODB ID: GN181

Calculation Name: 4OYC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OYC

Chain ID: A

ChEMBL ID:

UniProt ID: P41786

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	83
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-538916.335551
FMO2-HF: Nuclear repulsion	506087.943363
FMO2-HF: Total energy	-32828.392188
FMO2-MP2: Total energy	-32924.685377

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(A:94:HIS)

Summations of interaction energy for fragment #1(A:94:HIS)

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.
-17.615	-12.654	0.451	-2.284	-3.128	0.013

Interaction energy analysis for fragmet #1(A:94:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.091 / q_NPA : 0.045

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	96	SER	0	0.047	0.027	3.151	-6.467	-3.605	0.049	-1.326	-1.585	0.007
4	A	97	SER	0	-0.001	0.005	2.893	-3.596	-1.684	0.402	-0.893	-1.422	0.006
5	A	98	PRO	0	0.048	0.002	4.733	-1.555	-1.446	0.001	-0.044	-0.066	0.000
6	A	99	ARG	1	0.922	0.977	5.506	-2.124	-2.124	0.000	0.000	0.000	0.000
7	A	100	ALA	0	0.026	0.005	4.645	-0.562	-0.484	-0.001	-0.021	-0.055	0.000
8	A	101	GLU	-1	-0.795	-0.891	6.523	2.115	2.115	0.000	0.000	0.000	0.000
9	A	102	LYS	1	0.912	0.959	9.477	-1.967	-1.967	0.000	0.000	0.000	0.000
10	A	103	ALA	0	-0.005	0.010	9.907	-0.233	-0.233	0.000	0.000	0.000	0.000
11	A	104	ARG	1	0.822	0.896	7.152	-3.772	-3.772	0.000	0.000	0.000	0.000
12	A	105	LEU	0	-0.003	-0.003	12.848	-0.202	-0.202	0.000	0.000	0.000	0.000
13	A	106	TYR	0	-0.051	-0.037	14.734	-0.099	-0.099	0.000	0.000	0.000	0.000
14	A	107	SER	0	0.008	-0.002	15.417	-0.107	-0.107	0.000	0.000	0.000	0.000
15	A	108	ALA	0	0.006	0.000	16.941	-0.092	-0.092	0.000	0.000	0.000	0.000
16	A	109	ILE	0	-0.053	-0.025	18.930	-0.095	-0.095	0.000	0.000	0.000	0.000
17	A	110	GLU	-1	-0.808	-0.897	18.280	0.745	0.745	0.000	0.000	0.000	0.000
18	A	111	GLN	0	0.033	0.015	19.024	-0.061	-0.061	0.000	0.000	0.000	0.000
19	A	112	ARG	1	0.895	0.947	22.851	-0.591	-0.591	0.000	0.000	0.000	0.000
20	A	113	LEU	0	-0.022	0.003	24.132	-0.048	-0.048	0.000	0.000	0.000	0.000
21	A	114	GLU	-1	-0.774	-0.878	23.854	0.472	0.472	0.000	0.000	0.000	0.000
22	A	115	GLN	0	-0.056	-0.019	26.881	-0.045	-0.045	0.000	0.000	0.000	0.000
23	A	116	SER	0	-0.008	-0.016	28.829	-0.029	-0.029	0.000	0.000	0.000	0.000
24	A	117	LEU	0	-0.002	0.002	28.929	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	118	GLN	0	-0.025	-0.014	28.942	-0.029	-0.029	0.000	0.000	0.000	0.000
26	A	119	THR	0	-0.057	-0.031	33.419	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	120	MET	0	-0.053	-0.015	35.347	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	121	GLU	-1	-0.906	-0.960	37.692	0.173	0.173	0.000	0.000	0.000	0.000
29	A	122	GLY	0	0.033	0.018	40.872	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	123	VAL	0	-0.069	-0.035	33.976	0.000	0.000	0.000	0.000	0.000	0.000
31	A	124	LEU	0	0.001	0.018	36.018	0.009	0.009	0.000	0.000	0.000	0.000
32	A	125	SER	0	-0.017	-0.016	31.522	0.007	0.007	0.000	0.000	0.000	0.000
33	A	126	ALA	0	-0.017	-0.016	29.831	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	127	ARG	1	0.809	0.904	22.176	-0.467	-0.467	0.000	0.000	0.000	0.000
35	A	128	VAL	0	-0.029	-0.030	23.209	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	129	HIS	0	-0.013	0.010	20.429	0.039	0.039	0.000	0.000	0.000	0.000
37	A	130	ILE	0	-0.001	-0.002	18.372	-0.050	-0.050	0.000	0.000	0.000	0.000
38	A	131	SER	0	-0.044	-0.011	17.636	0.062	0.062	0.000	0.000	0.000	0.000
39	A	132	TYR	0	0.017	0.000	11.426	0.084	0.084	0.000	0.000	0.000	0.000
40	A	133	VAL	0	-0.056	-0.029	19.693	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	134	HIS	0	0.012	0.001	21.081	-0.041	-0.041	0.000	0.000	0.000	0.000
42	A	135	LEU	0	-0.008	0.007	21.675	0.054	0.054	0.000	0.000	0.000	0.000
43	A	136	SER	0	-0.022	-0.014	23.902	-0.049	-0.049	0.000	0.000	0.000	0.000
44	A	137	ALA	0	-0.005	0.002	25.156	0.030	0.030	0.000	0.000	0.000	0.000
45	A	138	LEU	0	-0.016	-0.005	27.901	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	139	ALA	0	0.009	-0.001	29.960	0.015	0.015	0.000	0.000	0.000	0.000
47	A	140	VAL	0	-0.010	0.010	32.735	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	141	TYR	0	-0.022	-0.023	35.563	0.002	0.002	0.000	0.000	0.000	0.000
49	A	142	GLU	-1	-0.840	-0.915	38.552	0.156	0.156	0.000	0.000	0.000	0.000
50	A	143	ARG	1	0.909	0.949	42.178	-0.152	-0.152	0.000	0.000	0.000	0.000
51	A	144	GLY	0	0.004	0.002	44.016	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	145	SER	0	-0.014	-0.001	42.951	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	146	PRO	0	0.004	-0.009	44.258	0.002	0.002	0.000	0.000	0.000	0.000
54	A	147	LEU	0	0.038	0.012	40.242	0.005	0.005	0.000	0.000	0.000	0.000
55	A	148	ALA	0	0.032	0.021	40.100	0.009	0.009	0.000	0.000	0.000	0.000
56	A	149	HIS	0	0.039	0.026	40.535	0.010	0.010	0.000	0.000	0.000	0.000
57	A	150	GLN	0	0.069	0.038	37.898	0.018	0.018	0.000	0.000	0.000	0.000
58	A	151	ILE	0	0.027	0.008	35.280	0.013	0.013	0.000	0.000	0.000	0.000
59	A	152	SER	0	-0.029	-0.022	35.767	0.014	0.014	0.000	0.000	0.000	0.000
60	A	153	ASP	-1	-0.843	-0.912	37.048	0.216	0.216	0.000	0.000	0.000	0.000
61	A	154	ILE	0	0.016	0.013	32.233	0.014	0.014	0.000	0.000	0.000	0.000
62	A	155	LYS	1	0.831	0.914	32.082	-0.262	-0.262	0.000	0.000	0.000	0.000
63	A	156	ARG	1	0.827	0.904	32.386	-0.213	-0.213	0.000	0.000	0.000	0.000
64	A	157	PHE	0	0.006	0.004	30.484	0.011	0.011	0.000	0.000	0.000	0.000
65	A	158	LEU	0	0.020	0.007	27.355	0.020	0.020	0.000	0.000	0.000	0.000
66	A	159	LYS	1	0.843	0.905	28.691	-0.343	-0.343	0.000	0.000	0.000	0.000
67	A	160	ASN	0	-0.047	-0.037	29.913	0.009	0.009	0.000	0.000	0.000	0.000
68	A	161	SER	0	-0.018	-0.003	28.653	0.004	0.004	0.000	0.000	0.000	0.000
69	A	162	PHE	0	-0.063	-0.043	20.856	0.044	0.044	0.000	0.000	0.000	0.000
70	A	163	ALA	0	0.039	0.025	26.213	0.000	0.000	0.000	0.000	0.000	0.000
71	A	164	ASP	-1	-0.870	-0.925	20.781	0.629	0.629	0.000	0.000	0.000	0.000
72	A	165	VAL	0	0.006	0.022	24.010	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	166	ASP	-1	-0.842	-0.917	25.266	0.301	0.301	0.000	0.000	0.000	0.000
74	A	167	TYR	0	-0.015	-0.018	28.704	0.000	0.000	0.000	0.000	0.000	0.000
75	A	168	ASP	-1	-0.846	-0.918	30.908	0.291	0.291	0.000	0.000	0.000	0.000
76	A	169	ASN	0	-0.065	-0.036	26.314	0.003	0.003	0.000	0.000	0.000	0.000
77	A	170	ILE	0	0.013	0.021	26.571	0.030	0.030	0.000	0.000	0.000	0.000
78	A	171	SER	0	-0.046	-0.025	27.785	-0.035	-0.035	0.000	0.000	0.000	0.000
79	A	172	VAL	0	0.027	-0.007	29.031	0.019	0.019	0.000	0.000	0.000	0.000
80	A	173	VAL	0	-0.030	-0.002	31.105	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	174	LEU	0	-0.027	-0.014	33.089	0.009	0.009	0.000	0.000	0.000	0.000
82	A	175	SER	0	-0.027	-0.010	34.419	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	176	GLU	-1	-0.914	-0.959	36.995	0.188	0.188	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:94:HIS)