FMO DATABASE

FMODB ID: VR8Z1

Calculation Name: 4OYC-A-Xray319

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	87
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-545875.975396
FMO2-HF: Nuclear repulsion	512706.415735
FMO2-HF: Total energy	-33169.559662
FMO2-MP2: Total energy	-33266.945308

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:93:ACE )

Summations of interaction energy for fragment #1(A:93:ACE )

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.
1.92	3.045	0.012	-0.494	-0.641	-0.001

Interaction energy analysis for fragmet #1(A:93:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.005

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

Sort

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	95	MET	0	0.034	0.009	3.807	0.960	1.880	-0.006	-0.413	-0.500	-0.001
4	A	96	SER	0	0.050	0.034	5.344	0.118	0.118	0.000	0.000	0.000	0.000
5	A	97	SER	0	-0.043	-0.002	3.375	0.304	0.493	0.018	-0.078	-0.129	0.000
6	A	98	PRO	0	0.078	0.012	5.110	-0.117	-0.101	0.000	-0.003	-0.012	0.000
7	A	99	ARG	1	0.940	0.981	7.641	0.331	0.331	0.000	0.000	0.000	0.000
8	A	100	ALA	0	0.023	0.010	7.793	0.033	0.033	0.000	0.000	0.000	0.000
9	A	101	GLU	-1	-0.853	-0.925	9.150	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	102	LYS	1	0.961	0.967	11.095	0.082	0.082	0.000	0.000	0.000	0.000
11	A	103	ALA	0	0.000	0.018	12.700	0.017	0.017	0.000	0.000	0.000	0.000
12	A	104	ARG	1	0.851	0.917	9.488	0.311	0.311	0.000	0.000	0.000	0.000
13	A	105	LEU	0	0.009	0.004	15.207	0.022	0.022	0.000	0.000	0.000	0.000
14	A	106	TYR	0	-0.018	-0.018	17.068	0.012	0.012	0.000	0.000	0.000	0.000
15	A	107	SER	0	0.034	0.025	18.221	0.004	0.004	0.000	0.000	0.000	0.000
16	A	108	ALA	0	0.002	0.002	19.530	0.011	0.011	0.000	0.000	0.000	0.000
17	A	109	ILE	0	-0.050	-0.025	20.967	0.011	0.011	0.000	0.000	0.000	0.000
18	A	110	GLU	-1	-0.836	-0.917	22.104	-0.116	-0.116	0.000	0.000	0.000	0.000
19	A	111	GLN	0	0.059	0.024	22.265	0.001	0.001	0.000	0.000	0.000	0.000
20	A	112	ARG	1	0.891	0.955	25.987	0.035	0.035	0.000	0.000	0.000	0.000
21	A	113	LEU	0	-0.060	-0.041	27.069	0.005	0.005	0.000	0.000	0.000	0.000
22	A	114	GLU	-1	-0.837	-0.914	27.307	-0.079	-0.079	0.000	0.000	0.000	0.000
23	A	115	GLN	0	-0.041	-0.027	29.222	0.008	0.008	0.000	0.000	0.000	0.000
24	A	116	SER	0	-0.003	-0.004	31.884	0.005	0.005	0.000	0.000	0.000	0.000
25	A	117	LEU	0	-0.017	0.004	32.321	0.002	0.002	0.000	0.000	0.000	0.000
26	A	118	GLN	0	-0.015	-0.013	33.463	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	119	THR	0	-0.074	-0.031	36.199	0.003	0.003	0.000	0.000	0.000	0.000
28	A	120	MET	0	-0.046	-0.017	38.642	0.002	0.002	0.000	0.000	0.000	0.000
29	A	121	GLU	-1	-0.908	-0.952	40.589	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	122	GLY	0	0.024	0.007	43.821	0.000	0.000	0.000	0.000	0.000	0.000
31	A	123	VAL	0	-0.040	-0.020	37.227	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	124	LEU	0	-0.002	0.019	39.941	0.000	0.000	0.000	0.000	0.000	0.000
33	A	125	SER	0	-0.047	-0.029	35.754	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	126	ALA	0	0.030	-0.002	33.236	0.002	0.002	0.000	0.000	0.000	0.000
35	A	127	ARG	1	0.900	0.970	26.599	0.095	0.095	0.000	0.000	0.000	0.000
36	A	128	VAL	0	-0.046	-0.039	26.519	0.003	0.003	0.000	0.000	0.000	0.000
37	A	129	HIS	0	0.018	0.028	24.262	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	130	ILE	0	-0.018	-0.021	21.805	0.010	0.010	0.000	0.000	0.000	0.000
39	A	131	SER	0	-0.060	-0.016	21.011	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	132	TYR	0	0.017	0.002	14.560	0.011	0.011	0.000	0.000	0.000	0.000
41	A	133	NME	0	-0.009	0.001	18.032	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	133	ACE	0	0.001	-0.012	23.404	0.001	0.001	0.000	0.000	0.000	0.000
43	A	133	VAL	0	-0.047	-0.032	22.169	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	134	HIS	0	0.033	0.032	23.851	0.004	0.004	0.000	0.000	0.000	0.000
45	A	135	LEU	0	0.005	0.009	24.825	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	136	SER	0	-0.045	-0.033	27.219	0.004	0.004	0.000	0.000	0.000	0.000
47	A	137	ALA	0	0.018	0.007	28.794	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	138	LEU	0	-0.005	0.003	31.545	0.002	0.002	0.000	0.000	0.000	0.000
49	A	139	ALA	0	0.024	0.007	33.624	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	140	VAL	0	-0.039	0.004	36.252	0.001	0.001	0.000	0.000	0.000	0.000
51	A	141	TYR	0	-0.048	-0.032	39.375	0.002	0.002	0.000	0.000	0.000	0.000
52	A	142	GLU	-1	-0.871	-0.919	42.085	-0.029	-0.029	0.000	0.000	0.000	0.000
53	A	143	ARG	1	0.930	0.952	45.806	0.031	0.031	0.000	0.000	0.000	0.000
54	A	144	GLY	0	0.001	-0.001	47.569	0.001	0.001	0.000	0.000	0.000	0.000
55	A	145	SER	0	-0.033	-0.021	46.714	0.001	0.001	0.000	0.000	0.000	0.000
56	A	146	PRO	0	0.011	0.001	47.934	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	147	LEU	0	0.042	0.014	43.770	0.000	0.000	0.000	0.000	0.000	0.000
58	A	148	ALA	0	0.026	0.017	43.816	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	149	HIS	0	0.039	0.028	43.878	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	150	GLN	0	0.073	0.045	41.418	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	151	ILE	0	0.021	0.006	38.524	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	152	SER	0	-0.036	-0.036	39.016	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	153	ASP	-1	-0.928	-0.962	40.018	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	154	ILE	0	0.003	-0.002	35.387	0.000	0.000	0.000	0.000	0.000	0.000
65	A	155	LYS	1	0.936	0.970	35.183	0.038	0.038	0.000	0.000	0.000	0.000
66	A	156	ARG	1	0.951	0.986	35.213	0.020	0.020	0.000	0.000	0.000	0.000
67	A	157	PHE	0	-0.007	-0.004	33.424	0.002	0.002	0.000	0.000	0.000	0.000
68	A	158	LEU	0	0.038	-0.001	30.390	0.001	0.001	0.000	0.000	0.000	0.000
69	A	159	LYS	1	0.814	0.913	30.571	0.022	0.022	0.000	0.000	0.000	0.000
70	A	160	ASN	0	-0.043	-0.044	32.012	0.003	0.003	0.000	0.000	0.000	0.000
71	A	161	SER	0	-0.024	0.003	31.107	0.003	0.003	0.000	0.000	0.000	0.000
72	A	162	PHE	0	-0.036	-0.024	23.081	0.000	0.000	0.000	0.000	0.000	0.000
73	A	163	ALA	0	0.039	0.013	28.399	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	164	ASP	-1	-0.927	-0.953	22.973	-0.030	-0.030	0.000	0.000	0.000	0.000
75	A	165	VAL	0	-0.015	0.016	26.409	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	166	ASP	-1	-0.878	-0.934	27.847	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	167	TYR	0	-0.003	-0.026	30.772	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	168	ASP	-1	-0.942	-0.971	33.249	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	169	ASN	0	-0.006	0.002	28.769	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	170	ILE	0	-0.027	-0.005	29.587	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	171	SER	0	-0.076	-0.033	31.251	0.004	0.004	0.000	0.000	0.000	0.000
82	A	172	VAL	0	0.037	0.007	32.468	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	173	VAL	0	-0.028	-0.002	34.910	0.002	0.002	0.000	0.000	0.000	0.000
84	A	174	LEU	0	-0.028	-0.023	36.617	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	175	SER	0	-0.050	-0.032	38.460	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	176	GLU	-1	-0.918	-0.978	40.653	-0.042	-0.042	0.000	0.000	0.000	0.000
87	A	177	NME	0	0.036	0.041	42.610	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:93:ACE )