FMO DATABASE

FMODB ID: Q18VY

Calculation Name: 4HPQ-B-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HPQ

Chain ID: B

ChEMBL ID:

UniProt ID: C5DF24

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	125
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-944136.587316
FMO2-HF: Nuclear repulsion	894504.273646
FMO2-HF: Total energy	-49632.313671
FMO2-MP2: Total energy	-49776.568588

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(B:10:ACE )

Summations of interaction energy for fragment #1(B:10: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.
2.369	3.407	0.407	-0.652	-0.793	-0.001

Interaction energy analysis for fragmet #1(B:10:ACE )

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 : 0.013

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	B	12	PRO	0	-0.027	0.002	3.890	0.633	1.265	-0.002	-0.318	-0.312	0.001
4	B	13	PHE	0	0.045	0.009	6.314	0.186	0.186	0.000	0.000	0.000	0.000
5	B	14	THR	0	-0.059	-0.002	8.979	0.092	0.092	0.000	0.000	0.000	0.000
6	B	15	VAL	0	0.096	0.045	12.760	0.029	0.029	0.000	0.000	0.000	0.000
7	B	16	THR	0	-0.074	-0.050	15.354	0.006	0.006	0.000	0.000	0.000	0.000
8	B	17	VAL	0	0.030	0.039	19.076	0.008	0.008	0.000	0.000	0.000	0.000
9	B	18	VAL	0	0.007	-0.007	21.903	-0.003	-0.003	0.000	0.000	0.000	0.000
10	B	19	ASP	-1	-0.795	-0.872	25.227	-0.012	-0.012	0.000	0.000	0.000	0.000
11	B	20	ARG	1	0.919	0.945	26.174	0.036	0.036	0.000	0.000	0.000	0.000
12	B	21	ASN	0	-0.011	0.002	30.901	0.001	0.001	0.000	0.000	0.000	0.000
13	B	22	VAL	0	-0.044	0.002	33.703	-0.003	-0.003	0.000	0.000	0.000	0.000
14	B	23	LYS	1	0.886	0.940	34.714	0.017	0.017	0.000	0.000	0.000	0.000
15	B	24	HIS	0	0.024	-0.001	35.487	0.000	0.000	0.000	0.000	0.000	0.000
16	B	25	GLN	0	-0.025	-0.014	36.711	-0.002	-0.002	0.000	0.000	0.000	0.000
17	B	26	NME	0	-0.019	0.011	39.695	0.000	0.000	0.000	0.000	0.000	0.000
18	B	39	ACE	0	-0.008	-0.017	36.846	0.000	0.000	0.000	0.000	0.000	0.000
19	B	40	VAL	0	-0.014	-0.030	32.191	0.001	0.001	0.000	0.000	0.000	0.000
20	B	41	GLN	0	-0.025	0.000	31.190	-0.003	-0.003	0.000	0.000	0.000	0.000
21	B	42	GLY	0	0.052	0.029	29.136	0.004	0.004	0.000	0.000	0.000	0.000
22	B	43	VAL	0	-0.010	0.003	24.323	0.001	0.001	0.000	0.000	0.000	0.000
23	B	44	MET	0	-0.055	-0.019	23.499	0.001	0.001	0.000	0.000	0.000	0.000
24	B	45	PHE	0	0.014	-0.019	19.253	-0.008	-0.008	0.000	0.000	0.000	0.000
25	B	46	ALA	0	0.030	0.034	15.446	0.011	0.011	0.000	0.000	0.000	0.000
26	B	47	THR	0	-0.021	-0.015	15.581	-0.030	-0.030	0.000	0.000	0.000	0.000
27	B	48	ASN	0	-0.027	-0.016	14.147	-0.027	-0.027	0.000	0.000	0.000	0.000
28	B	49	VAL	0	0.037	0.035	9.764	0.022	0.022	0.000	0.000	0.000	0.000
29	B	50	LYS	1	0.953	0.969	10.778	-0.259	-0.259	0.000	0.000	0.000	0.000
30	B	51	TYR	0	-0.025	-0.011	5.133	-0.108	-0.108	0.000	0.000	0.000	0.000
31	B	52	ILE	0	0.012	0.002	8.546	0.002	0.002	0.000	0.000	0.000	0.000
32	B	53	PHE	0	-0.047	-0.021	4.311	0.222	0.291	0.000	-0.011	-0.058	0.000
33	B	54	GLU	-1	-0.905	-0.957	9.465	0.420	0.420	0.000	0.000	0.000	0.000
34	B	55	ASP	-1	-0.944	-0.973	12.413	0.485	0.485	0.000	0.000	0.000	0.000
35	B	56	ASP	-1	-1.028	-0.999	12.508	0.291	0.291	0.000	0.000	0.000	0.000
36	B	57	GLN	0	-0.133	-0.115	14.532	0.006	0.006	0.000	0.000	0.000	0.000
37	B	58	GLU	-1	-0.908	-1.004	16.952	0.127	0.127	0.000	0.000	0.000	0.000
38	B	59	LEU	0	0.090	0.148	17.045	0.004	0.004	0.000	0.000	0.000	0.000
39	B	60	LEU	0	-0.036	-0.049	19.009	0.005	0.005	0.000	0.000	0.000	0.000
40	B	61	PRO	0	-0.071	-0.024	21.485	-0.010	-0.010	0.000	0.000	0.000	0.000
41	B	62	GLU	-1	-0.899	-0.941	22.663	0.085	0.085	0.000	0.000	0.000	0.000
42	B	63	GLN	0	-0.128	-0.082	25.447	0.002	0.002	0.000	0.000	0.000	0.000
43	B	64	GLU	-1	-0.942	-0.973	26.191	0.031	0.031	0.000	0.000	0.000	0.000
44	B	65	ASP	-1	-0.895	-0.941	21.153	0.084	0.084	0.000	0.000	0.000	0.000
45	B	66	PRO	0	-0.043	-0.005	23.796	-0.003	-0.003	0.000	0.000	0.000	0.000
46	B	67	ALA	0	-0.054	-0.042	26.459	-0.004	-0.004	0.000	0.000	0.000	0.000
47	B	68	ILE	0	0.073	0.044	21.169	-0.006	-0.006	0.000	0.000	0.000	0.000
48	B	69	GLU	-1	-1.011	-0.999	24.511	-0.002	-0.002	0.000	0.000	0.000	0.000
49	B	70	ASN	0	-0.046	0.001	22.787	0.001	0.001	0.000	0.000	0.000	0.000
50	B	71	VAL	0	0.063	0.046	18.523	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	72	VAL	0	-0.051	-0.034	16.005	-0.009	-0.009	0.000	0.000	0.000	0.000
52	B	73	ILE	0	0.024	0.016	15.113	0.011	0.011	0.000	0.000	0.000	0.000
53	B	74	ILE	0	-0.013	-0.014	11.411	-0.032	-0.032	0.000	0.000	0.000	0.000
54	B	75	GLU	-1	-0.870	-0.923	11.862	0.268	0.268	0.000	0.000	0.000	0.000
55	B	76	ALA	0	-0.039	-0.036	7.814	-0.073	-0.073	0.000	0.000	0.000	0.000
56	B	77	ASP	-1	-0.904	-0.943	9.461	0.333	0.333	0.000	0.000	0.000	0.000
57	B	78	GLU	-1	-0.833	-0.915	7.586	0.671	0.671	0.000	0.000	0.000	0.000
58	B	79	SER	0	-0.114	-0.071	6.237	0.151	0.151	0.000	0.000	0.000	0.000
59	B	80	LEU	0	-0.044	-0.031	2.626	-0.650	-0.313	0.409	-0.323	-0.423	-0.002
60	B	81	ARG	1	0.911	0.964	6.884	-0.209	-0.209	0.000	0.000	0.000	0.000
61	B	82	VAL	0	-0.041	-0.025	9.327	-0.043	-0.043	0.000	0.000	0.000	0.000
62	B	83	THR	0	0.009	0.002	11.456	-0.035	-0.035	0.000	0.000	0.000	0.000
63	B	84	GLN	0	-0.022	-0.007	14.359	-0.045	-0.045	0.000	0.000	0.000	0.000
64	B	85	VAL	0	-0.027	-0.007	14.964	0.012	0.012	0.000	0.000	0.000	0.000
65	B	86	GLU	-1	-0.880	-0.939	17.250	0.084	0.084	0.000	0.000	0.000	0.000
66	B	87	MET	0	-0.063	-0.015	19.178	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	88	ILE	0	0.003	0.008	21.469	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	89	SER	0	-0.008	-0.068	23.910	-0.005	-0.005	0.000	0.000	0.000	0.000
69	B	90	ASP	-1	-0.923	-0.949	26.664	0.023	0.023	0.000	0.000	0.000	0.000
70	B	91	GLN	0	-0.158	-0.086	29.211	-0.005	-0.005	0.000	0.000	0.000	0.000
71	B	92	PHE	0	0.004	-0.006	26.084	-0.005	-0.005	0.000	0.000	0.000	0.000
72	B	93	LYS	1	0.988	1.010	26.762	-0.019	-0.019	0.000	0.000	0.000	0.000
73	B	94	GLN	0	0.062	0.015	21.460	-0.003	-0.003	0.000	0.000	0.000	0.000
74	B	95	VAL	0	-0.035	-0.020	25.849	0.005	0.005	0.000	0.000	0.000	0.000
75	B	96	GLY	0	-0.009	0.004	24.206	0.001	0.001	0.000	0.000	0.000	0.000
76	B	97	TYR	0	-0.038	-0.028	15.416	0.005	0.005	0.000	0.000	0.000	0.000
77	B	98	GLU	-1	-0.941	-0.955	19.551	-0.052	-0.052	0.000	0.000	0.000	0.000
78	B	99	VAL	0	0.027	0.022	13.114	-0.013	-0.013	0.000	0.000	0.000	0.000
79	B	100	ARG	1	0.900	0.941	15.091	0.120	0.120	0.000	0.000	0.000	0.000
80	B	101	ASP	-1	-0.922	-0.974	13.758	-0.293	-0.293	0.000	0.000	0.000	0.000
81	B	102	GLY	0	-0.002	0.002	11.088	-0.009	-0.009	0.000	0.000	0.000	0.000
82	B	103	ASN	0	-0.035	-0.014	6.729	0.085	0.085	0.000	0.000	0.000	0.000
83	B	104	GLU	-1	-0.921	-0.951	10.495	-0.284	-0.284	0.000	0.000	0.000	0.000
84	B	105	VAL	0	-0.021	-0.021	13.089	0.039	0.039	0.000	0.000	0.000	0.000
85	B	106	CYS	0	-0.039	-0.036	15.524	-0.006	-0.006	0.000	0.000	0.000	0.000
86	B	107	ILE	0	0.002	0.020	18.003	0.011	0.011	0.000	0.000	0.000	0.000
87	B	108	ASP	-1	-0.865	-0.946	21.324	-0.037	-0.037	0.000	0.000	0.000	0.000
88	B	109	ALA	0	-0.005	-0.003	24.994	0.008	0.008	0.000	0.000	0.000	0.000
89	B	110	MET	0	-0.046	0.006	26.530	-0.005	-0.005	0.000	0.000	0.000	0.000
90	B	111	SER	0	0.052	-0.037	29.694	0.003	0.003	0.000	0.000	0.000	0.000
91	B	112	ARG	1	0.959	0.962	31.963	-0.003	-0.003	0.000	0.000	0.000	0.000
92	B	113	PHE	0	-0.068	0.002	35.314	0.001	0.001	0.000	0.000	0.000	0.000
93	B	114	GLU	-1	-0.890	-0.942	37.690	-0.006	-0.006	0.000	0.000	0.000	0.000
94	B	115	THR	0	-0.037	-0.031	40.167	0.000	0.000	0.000	0.000	0.000	0.000
95	B	116	PRO	0	-0.005	0.018	41.941	0.000	0.000	0.000	0.000	0.000	0.000
96	B	117	ARG	1	0.996	0.967	44.517	0.006	0.006	0.000	0.000	0.000	0.000
97	B	118	GLN	0	-0.015	-0.013	42.979	0.001	0.001	0.000	0.000	0.000	0.000
98	B	119	LEU	0	0.014	0.023	43.561	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	120	GLY	0	0.028	0.012	47.335	0.001	0.001	0.000	0.000	0.000	0.000
100	B	121	ASN	0	-0.018	-0.013	49.460	0.001	0.001	0.000	0.000	0.000	0.000
101	B	122	LEU	0	-0.043	-0.011	45.279	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	123	PRO	0	0.058	0.036	48.738	0.001	0.001	0.000	0.000	0.000	0.000
103	B	124	LEU	0	0.105	0.038	49.829	0.000	0.000	0.000	0.000	0.000	0.000
104	B	125	GLU	-1	-0.941	-0.957	48.816	-0.015	-0.015	0.000	0.000	0.000	0.000
105	B	126	LYS	1	0.969	0.977	41.381	0.021	0.021	0.000	0.000	0.000	0.000
106	B	127	LEU	0	-0.015	-0.009	45.626	0.000	0.000	0.000	0.000	0.000	0.000
107	B	128	VAL	0	-0.010	-0.017	46.342	0.001	0.001	0.000	0.000	0.000	0.000
108	B	129	GLN	0	-0.013	-0.005	42.704	0.001	0.001	0.000	0.000	0.000	0.000
109	B	130	LEU	0	-0.003	-0.009	40.737	0.000	0.000	0.000	0.000	0.000	0.000
110	B	131	TYR	0	0.000	0.017	41.884	0.001	0.001	0.000	0.000	0.000	0.000
111	B	132	LYS	1	0.929	0.959	42.676	0.012	0.012	0.000	0.000	0.000	0.000
112	B	133	LEU	0	0.050	0.036	35.957	0.001	0.001	0.000	0.000	0.000	0.000
113	B	134	GLN	0	0.012	-0.002	38.281	0.000	0.000	0.000	0.000	0.000	0.000
114	B	135	ASN	0	-0.003	-0.007	38.976	0.002	0.002	0.000	0.000	0.000	0.000
115	B	136	ASP	-1	-0.891	-0.933	37.057	-0.007	-0.007	0.000	0.000	0.000	0.000
116	B	137	GLN	0	-0.013	-0.033	34.485	0.003	0.003	0.000	0.000	0.000	0.000
117	B	138	LEU	0	0.015	0.009	34.794	0.002	0.002	0.000	0.000	0.000	0.000
118	B	139	HIS	0	-0.065	-0.029	36.399	0.002	0.002	0.000	0.000	0.000	0.000
119	B	140	SER	0	-0.046	-0.024	31.846	0.002	0.002	0.000	0.000	0.000	0.000
120	B	141	LEU	0	0.037	0.007	31.176	0.003	0.003	0.000	0.000	0.000	0.000
121	B	142	PHE	0	-0.066	-0.023	33.350	0.004	0.004	0.000	0.000	0.000	0.000
122	B	143	ASN	0	0.013	-0.012	32.893	0.003	0.003	0.000	0.000	0.000	0.000
123	B	144	THR	0	-0.090	-0.025	29.104	0.003	0.003	0.000	0.000	0.000	0.000
124	B	145	LEU	0	-0.044	-0.021	30.575	0.004	0.004	0.000	0.000	0.000	0.000
125	B	146	NME	0	0.002	0.017	31.269	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:10:ACE )