FMO DATABASE

FMODB ID: QVKVY

Calculation Name: 5V50-A-Xray372

Preferred Name:
Warning: Undefined array key "pref_name" in /home/FMODBwui_src/fmodbwui/detail.php on line 446

Target Type:
Warning: Undefined array key "target_type" in /home/FMODBwui_src/fmodbwui/detail.php on line 447

Ligand Name:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

ligand 3-letter code:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

PDB ID: 5V50

Chain ID: A

ChEMBL ID:
Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

UniProt ID: H6U756

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptH
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	132
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1193432.155186
FMO2-HF: Nuclear repulsion	1139598.059449
FMO2-HF: Total energy	-53834.095737
FMO2-MP2: Total energy	-53989.619957

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:31:GLN)

Summations of interaction energy for fragment #1(A:31:GLN)

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.
-0.214	2.005	-0.039	-0.952	-1.228	-0.002

Interaction energy analysis for fragmet #1(A:31:GLN)

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 : -0.035

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	33	ASP	-1	-0.851	-0.926	3.776	3.222	5.441	-0.039	-0.952	-1.228	-0.002
4	A	34	PRO	0	0.018	0.003	6.581	-1.013	-1.013	0.000	0.000	0.000	0.000
5	A	35	ASP	-1	-0.873	-0.938	9.763	1.066	1.066	0.000	0.000	0.000	0.000
6	A	36	SER	0	-0.056	-0.022	8.553	-0.542	-0.542	0.000	0.000	0.000	0.000
7	A	37	PHE	0	-0.062	-0.023	9.428	-0.327	-0.327	0.000	0.000	0.000	0.000
8	A	38	LYS	1	0.943	0.968	11.195	-1.153	-1.153	0.000	0.000	0.000	0.000
9	A	39	ASN	0	0.030	0.012	14.408	-0.214	-0.214	0.000	0.000	0.000	0.000
10	A	40	LYS	1	0.923	0.982	13.169	-0.288	-0.288	0.000	0.000	0.000	0.000
11	A	41	TRP	0	0.017	-0.007	13.102	-0.105	-0.105	0.000	0.000	0.000	0.000
12	A	42	LEU	0	0.014	0.001	16.580	-0.056	-0.056	0.000	0.000	0.000	0.000
13	A	43	GLU	-1	-0.957	-0.960	18.516	0.260	0.260	0.000	0.000	0.000	0.000
14	A	44	LEU	0	-0.056	-0.026	16.647	-0.042	-0.042	0.000	0.000	0.000	0.000
15	A	45	HIS	0	0.025	0.042	20.001	-0.050	-0.050	0.000	0.000	0.000	0.000
16	A	46	ASN	0	0.053	0.019	22.627	-0.043	-0.043	0.000	0.000	0.000	0.000
17	A	47	ASN	0	0.004	0.011	22.281	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	48	GLU	-1	-0.895	-0.952	24.946	0.027	0.027	0.000	0.000	0.000	0.000
19	A	49	ARG	1	0.858	0.895	26.714	-0.159	-0.159	0.000	0.000	0.000	0.000
20	A	50	THR	0	0.030	0.024	28.150	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	51	THR	0	-0.072	-0.038	29.021	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	52	ARG	1	0.819	0.907	29.504	-0.061	-0.061	0.000	0.000	0.000	0.000
23	A	53	GLN	0	-0.074	-0.022	33.612	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	54	LEU	0	-0.004	0.014	31.076	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	55	ASP	-1	-0.869	-0.918	31.592	0.169	0.169	0.000	0.000	0.000	0.000
26	A	56	SER	0	-0.066	-0.047	26.367	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	57	LEU	0	-0.013	0.002	24.397	0.003	0.003	0.000	0.000	0.000	0.000
28	A	58	GLU	-1	-0.942	-0.978	24.256	0.347	0.347	0.000	0.000	0.000	0.000
29	A	59	TRP	0	0.019	-0.020	14.984	0.009	0.009	0.000	0.000	0.000	0.000
30	A	60	ASP	-1	-0.833	-0.924	20.688	0.367	0.367	0.000	0.000	0.000	0.000
31	A	61	GLY	0	-0.039	-0.024	17.806	0.005	0.005	0.000	0.000	0.000	0.000
32	A	62	ASP	-1	-0.871	-0.936	17.971	0.403	0.403	0.000	0.000	0.000	0.000
33	A	63	LEU	0	-0.032	-0.006	19.788	-0.027	-0.027	0.000	0.000	0.000	0.000
34	A	64	ALA	0	0.014	0.001	15.098	-0.034	-0.034	0.000	0.000	0.000	0.000
35	A	65	TRP	0	-0.019	0.011	14.839	-0.060	-0.060	0.000	0.000	0.000	0.000
36	A	66	LYS	1	0.872	0.941	16.200	-0.209	-0.209	0.000	0.000	0.000	0.000
37	A	67	ALA	0	-0.006	-0.005	16.090	-0.055	-0.055	0.000	0.000	0.000	0.000
38	A	68	GLN	0	0.014	0.006	9.381	0.018	0.018	0.000	0.000	0.000	0.000
39	A	69	GLN	0	-0.080	-0.024	14.058	-0.130	-0.130	0.000	0.000	0.000	0.000
40	A	70	VAL	0	0.007	0.000	16.531	-0.052	-0.052	0.000	0.000	0.000	0.000
41	A	71	ALA	0	-0.014	-0.007	13.541	-0.050	-0.050	0.000	0.000	0.000	0.000
42	A	72	THR	0	-0.052	-0.049	12.901	-0.095	-0.095	0.000	0.000	0.000	0.000
43	A	73	GLN	0	-0.046	-0.019	14.011	-0.067	-0.067	0.000	0.000	0.000	0.000
44	A	74	CYS	0	-0.041	0.001	9.901	0.063	0.063	0.000	0.000	0.000	0.000
45	A	75	ASN	0	0.016	0.025	17.091	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	76	VAL	0	0.017	-0.015	19.598	0.019	0.019	0.000	0.000	0.000	0.000
47	A	77	ASP	-1	-0.907	-0.949	21.708	-0.159	-0.159	0.000	0.000	0.000	0.000
48	A	78	ASN	0	-0.113	-0.064	24.543	0.035	0.035	0.000	0.000	0.000	0.000
49	A	79	PRO	0	0.011	0.015	21.425	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	80	GLN	0	-0.007	0.002	22.766	0.006	0.006	0.000	0.000	0.000	0.000
51	A	81	LEU	0	0.003	-0.002	22.922	0.014	0.014	0.000	0.000	0.000	0.000
52	A	82	TRP	0	0.007	-0.012	21.480	0.000	0.000	0.000	0.000	0.000	0.000
53	A	83	GLY	0	0.005	-0.016	26.137	0.012	0.012	0.000	0.000	0.000	0.000
54	A	84	ASP	-1	-0.886	-0.934	28.585	0.093	0.093	0.000	0.000	0.000	0.000
55	A	85	ASN	0	0.029	0.020	25.880	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	86	GLY	0	0.041	0.019	25.886	0.004	0.004	0.000	0.000	0.000	0.000
57	A	87	ALA	0	0.037	0.019	25.400	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	88	SER	0	-0.111	-0.049	26.804	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	89	PHE	0	0.003	-0.015	21.500	0.022	0.022	0.000	0.000	0.000	0.000
60	A	90	ASN	0	-0.025	0.007	22.169	-0.030	-0.030	0.000	0.000	0.000	0.000
61	A	91	ILE	0	0.039	0.006	18.824	0.009	0.009	0.000	0.000	0.000	0.000
62	A	92	GLY	0	0.041	0.034	18.705	0.006	0.006	0.000	0.000	0.000	0.000
63	A	93	ARG	1	0.944	0.987	16.809	0.315	0.315	0.000	0.000	0.000	0.000
64	A	94	TYR	0	0.012	0.005	14.390	0.052	0.052	0.000	0.000	0.000	0.000
65	A	95	THR	0	0.029	0.008	12.117	0.027	0.027	0.000	0.000	0.000	0.000
66	A	96	LYS	1	0.993	0.996	9.300	-0.039	-0.039	0.000	0.000	0.000	0.000
67	A	97	GLU	-1	-0.922	-0.957	14.537	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	98	GLN	0	-0.014	-0.011	16.608	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	99	ALA	0	0.010	0.014	17.151	0.021	0.021	0.000	0.000	0.000	0.000
70	A	100	PHE	0	0.040	0.011	18.603	0.028	0.028	0.000	0.000	0.000	0.000
71	A	101	ALA	0	-0.005	-0.010	20.440	0.015	0.015	0.000	0.000	0.000	0.000
72	A	102	GLU	-1	-0.989	-0.983	22.129	-0.174	-0.174	0.000	0.000	0.000	0.000
73	A	103	TRP	0	0.023	0.005	18.946	0.029	0.029	0.000	0.000	0.000	0.000
74	A	104	THR	0	0.035	-0.002	24.683	0.004	0.004	0.000	0.000	0.000	0.000
75	A	105	ALA	0	-0.022	-0.008	26.488	0.008	0.008	0.000	0.000	0.000	0.000
76	A	106	THR	0	-0.065	-0.024	28.074	0.003	0.003	0.000	0.000	0.000	0.000
77	A	107	SER	0	0.004	-0.008	30.572	0.005	0.005	0.000	0.000	0.000	0.000
78	A	108	GLY	0	-0.046	-0.023	32.397	0.005	0.005	0.000	0.000	0.000	0.000
79	A	109	SER	0	-0.034	-0.011	34.984	0.000	0.000	0.000	0.000	0.000	0.000
80	A	110	PHE	0	0.004	0.036	35.287	0.003	0.003	0.000	0.000	0.000	0.000
81	A	111	PRO	0	-0.072	-0.042	36.970	0.000	0.000	0.000	0.000	0.000	0.000
82	A	112	ASP	-1	-0.812	-0.930	36.879	-0.027	-0.027	0.000	0.000	0.000	0.000
83	A	113	ASP	-1	-0.857	-0.937	35.524	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	114	ARG	1	0.851	0.924	33.357	0.035	0.035	0.000	0.000	0.000	0.000
85	A	115	SER	0	0.028	0.010	31.847	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	116	ILE	0	-0.007	-0.007	29.705	0.009	0.009	0.000	0.000	0.000	0.000
87	A	117	PRO	0	-0.006	-0.006	26.412	0.014	0.014	0.000	0.000	0.000	0.000
88	A	118	TRP	0	0.008	0.014	27.378	0.014	0.014	0.000	0.000	0.000	0.000
89	A	119	GLN	0	-0.037	-0.029	28.884	0.023	0.023	0.000	0.000	0.000	0.000
90	A	120	ARG	1	0.886	0.964	26.283	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	121	ILE	0	-0.031	0.003	24.180	0.017	0.017	0.000	0.000	0.000	0.000
92	A	122	VAL	0	-0.010	-0.009	27.054	0.020	0.020	0.000	0.000	0.000	0.000
93	A	123	ALA	0	-0.024	0.013	30.332	0.000	0.000	0.000	0.000	0.000	0.000
94	A	124	ASN	0	-0.049	-0.048	31.831	0.023	0.023	0.000	0.000	0.000	0.000
95	A	125	SER	0	0.038	0.040	34.011	0.009	0.009	0.000	0.000	0.000	0.000
96	A	126	ALA	0	-0.037	-0.006	28.490	0.012	0.012	0.000	0.000	0.000	0.000
97	A	127	GLN	0	0.024	-0.004	29.132	0.007	0.007	0.000	0.000	0.000	0.000
98	A	128	LYS	1	0.896	0.953	24.458	-0.278	-0.278	0.000	0.000	0.000	0.000
99	A	129	VAL	0	0.016	0.007	20.220	-0.029	-0.029	0.000	0.000	0.000	0.000
100	A	130	GLY	0	-0.009	0.002	18.426	0.062	0.062	0.000	0.000	0.000	0.000
101	A	131	CYS	0	-0.057	-0.013	15.607	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	132	GLY	0	0.012	-0.007	12.385	0.136	0.136	0.000	0.000	0.000	0.000
103	A	133	GLU	-1	-0.937	-0.976	7.971	-0.966	-0.966	0.000	0.000	0.000	0.000
104	A	134	ALA	0	0.019	0.012	9.311	0.072	0.072	0.000	0.000	0.000	0.000
105	A	135	THR	0	-0.044	-0.013	7.124	0.044	0.044	0.000	0.000	0.000	0.000
106	A	137	VAL	0	0.024	-0.002	12.857	-0.100	-0.100	0.000	0.000	0.000	0.000
107	A	138	LEU	0	-0.018	0.003	15.072	0.104	0.104	0.000	0.000	0.000	0.000
108	A	139	GLU	-1	-0.929	-0.965	17.992	-0.593	-0.593	0.000	0.000	0.000	0.000
109	A	140	GLY	0	-0.042	-0.028	19.614	0.023	0.023	0.000	0.000	0.000	0.000
110	A	141	ASP	-1	-0.880	-0.932	18.227	-0.614	-0.614	0.000	0.000	0.000	0.000
111	A	142	MET	0	-0.104	-0.049	14.283	-0.116	-0.116	0.000	0.000	0.000	0.000
112	A	143	ALA	0	-0.009	-0.004	10.975	0.082	0.082	0.000	0.000	0.000	0.000
113	A	144	TYR	0	-0.041	-0.028	12.668	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	145	THR	0	0.015	0.000	9.659	-0.034	-0.034	0.000	0.000	0.000	0.000
115	A	146	VAL	0	-0.015	-0.006	11.934	0.124	0.124	0.000	0.000	0.000	0.000
116	A	147	ASN	0	-0.025	-0.023	13.203	0.052	0.052	0.000	0.000	0.000	0.000
117	A	148	VAL	0	0.044	0.020	15.187	0.007	0.007	0.000	0.000	0.000	0.000
118	A	150	TYR	0	-0.012	-0.036	19.237	-0.030	-0.030	0.000	0.000	0.000	0.000
119	A	151	TYR	0	-0.044	-0.061	21.812	0.017	0.017	0.000	0.000	0.000	0.000
120	A	152	ASP	-1	-0.904	-0.941	25.005	0.172	0.172	0.000	0.000	0.000	0.000
121	A	153	PRO	0	0.067	0.032	27.532	0.012	0.012	0.000	0.000	0.000	0.000
122	A	154	PRO	0	-0.025	-0.015	29.508	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	155	LEU	0	-0.036	-0.013	30.474	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	156	SER	0	0.009	0.010	32.395	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	157	ASP	-1	-0.856	-0.890	36.123	0.048	0.048	0.000	0.000	0.000	0.000
126	A	158	TYR	0	0.008	-0.017	38.754	0.004	0.004	0.000	0.000	0.000	0.000
127	A	159	TYR	0	-0.036	-0.022	39.968	0.000	0.000	0.000	0.000	0.000	0.000
128	A	160	THR	0	-0.029	-0.049	37.494	0.005	0.005	0.000	0.000	0.000	0.000
129	A	161	ASN	0	-0.009	-0.007	35.349	0.013	0.013	0.000	0.000	0.000	0.000
130	A	162	ALA	0	-0.006	-0.004	36.260	0.006	0.006	0.000	0.000	0.000	0.000
131	A	163	GLY	0	-0.041	-0.004	38.609	0.001	0.001	0.000	0.000	0.000	0.000
132	A	164	ASP	-1	-0.897	-0.935	38.174	0.108	0.108	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:31:GLN)