FMO DATABASE

FMODB ID: N92GQ

Calculation Name: 4HWD-D-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 4HWD

Chain ID: D

ChEMBL ID:
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UniProt ID: Q0WPX7

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptHSide
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	90
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-588805.901168
FMO2-HF: Nuclear repulsion	553713.5405
FMO2-HF: Total energy	-35092.360668
FMO2-MP2: Total energy	-35193.392781

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:133:GLY)

Summations of interaction energy for fragment #1(D:133:GLY)

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.
-1.781	0.195	0.931	-1.148	-1.758	0.003

Interaction energy analysis for fragmet #1(D:133:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.018

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	135	GLY	0	0.035	0.029	3.866	0.353	1.102	-0.003	-0.320	-0.426	0.000
4	D	136	SER	0	0.017	-0.001	2.420	-0.605	0.201	0.936	-0.710	-1.032	0.003
5	D	137	SER	0	0.000	-0.006	4.079	-1.173	-0.847	-0.001	-0.113	-0.212	0.000
6	D	138	SER	0	-0.022	-0.023	5.381	0.444	0.539	-0.001	-0.005	-0.088	0.000
7	D	139	LYS	1	0.793	0.884	7.509	0.032	0.032	0.000	0.000	0.000	0.000
8	D	140	ALA	0	0.037	0.025	7.502	0.088	0.088	0.000	0.000	0.000	0.000
9	D	141	ILE	0	0.036	0.015	9.209	0.092	0.092	0.000	0.000	0.000	0.000
10	D	142	SER	0	-0.002	0.021	11.419	0.091	0.091	0.000	0.000	0.000	0.000
11	D	143	ASP	-1	-0.839	-0.899	11.827	0.066	0.066	0.000	0.000	0.000	0.000
12	D	144	ILE	0	0.015	0.011	12.587	0.027	0.027	0.000	0.000	0.000	0.000
13	D	145	SER	0	-0.042	-0.035	15.283	0.020	0.020	0.000	0.000	0.000	0.000
14	D	146	PHE	0	0.022	0.017	17.122	0.027	0.027	0.000	0.000	0.000	0.000
15	D	147	GLN	0	-0.001	-0.007	18.231	0.027	0.027	0.000	0.000	0.000	0.000
16	D	148	VAL	0	0.025	-0.001	18.918	0.013	0.013	0.000	0.000	0.000	0.000
17	D	149	GLU	-1	-0.952	-0.975	21.123	-0.093	-0.093	0.000	0.000	0.000	0.000
18	D	150	ARG	1	0.903	0.962	22.218	0.053	0.053	0.000	0.000	0.000	0.000
19	D	151	LEU	0	-0.044	-0.017	22.183	0.008	0.008	0.000	0.000	0.000	0.000
20	D	152	ALA	0	0.008	0.005	25.341	0.005	0.005	0.000	0.000	0.000	0.000
21	D	153	GLY	0	0.014	0.016	27.249	0.006	0.006	0.000	0.000	0.000	0.000
22	D	154	GLN	0	-0.031	-0.012	28.768	0.009	0.009	0.000	0.000	0.000	0.000
23	D	155	LEU	0	0.023	0.007	28.942	0.004	0.004	0.000	0.000	0.000	0.000
24	D	156	SER	0	-0.006	0.011	31.241	0.004	0.004	0.000	0.000	0.000	0.000
25	D	157	ALA	0	0.019	0.007	33.213	0.004	0.004	0.000	0.000	0.000	0.000
26	D	158	PHE	0	-0.008	-0.022	32.556	0.004	0.004	0.000	0.000	0.000	0.000
27	D	159	ASP	-1	-0.891	-0.944	35.107	-0.059	-0.059	0.000	0.000	0.000	0.000
28	D	160	THR	0	-0.033	-0.019	36.840	0.004	0.004	0.000	0.000	0.000	0.000
29	D	161	VAL	0	-0.033	-0.017	39.048	0.003	0.003	0.000	0.000	0.000	0.000
30	D	162	ILE	0	0.022	0.012	37.739	0.002	0.002	0.000	0.000	0.000	0.000
31	D	163	GLY	0	-0.030	-0.013	40.783	0.001	0.001	0.000	0.000	0.000	0.000
32	D	164	LYS	1	0.854	0.920	42.390	0.041	0.041	0.000	0.000	0.000	0.000
33	D	165	GLY	0	-0.012	0.004	45.183	0.002	0.002	0.000	0.000	0.000	0.000
34	D	166	GLY	0	0.003	0.021	44.668	0.001	0.001	0.000	0.000	0.000	0.000
35	D	167	LYS	1	0.868	0.925	43.374	0.037	0.037	0.000	0.000	0.000	0.000
36	D	168	VAL	0	0.014	0.007	36.970	0.002	0.002	0.000	0.000	0.000	0.000
37	D	169	GLU	-1	-0.826	-0.897	38.393	-0.033	-0.033	0.000	0.000	0.000	0.000
38	D	170	GLU	-1	-0.738	-0.890	37.705	-0.056	-0.056	0.000	0.000	0.000	0.000
39	D	171	LYS	1	0.874	0.923	35.264	0.030	0.030	0.000	0.000	0.000	0.000
40	D	172	ASN	0	-0.022	-0.010	33.767	-0.002	-0.002	0.000	0.000	0.000	0.000
41	D	173	LEU	0	-0.002	0.008	32.574	-0.004	-0.004	0.000	0.000	0.000	0.000
42	D	174	GLU	-1	-0.871	-0.928	31.892	-0.066	-0.066	0.000	0.000	0.000	0.000
43	D	175	ASN	0	-0.052	-0.038	29.941	-0.002	-0.002	0.000	0.000	0.000	0.000
44	D	176	LEU	0	0.006	0.008	27.215	-0.005	-0.005	0.000	0.000	0.000	0.000
45	D	177	MET	0	0.022	0.019	26.947	-0.013	-0.013	0.000	0.000	0.000	0.000
46	D	178	GLU	-1	-0.879	-0.929	23.706	-0.112	-0.112	0.000	0.000	0.000	0.000
47	D	179	MET	0	-0.002	0.002	23.417	-0.011	-0.011	0.000	0.000	0.000	0.000
48	D	180	LEU	0	-0.016	-0.014	22.013	-0.017	-0.017	0.000	0.000	0.000	0.000
49	D	181	MET	0	0.048	0.019	21.489	-0.024	-0.024	0.000	0.000	0.000	0.000
50	D	182	ASN	0	-0.054	-0.024	19.196	-0.036	-0.036	0.000	0.000	0.000	0.000
51	D	183	GLN	0	-0.027	-0.033	17.304	-0.039	-0.039	0.000	0.000	0.000	0.000
52	D	184	LEU	0	0.036	0.020	16.545	-0.043	-0.043	0.000	0.000	0.000	0.000
53	D	185	VAL	0	0.011	0.014	16.903	-0.037	-0.037	0.000	0.000	0.000	0.000
54	D	186	LYS	1	0.855	0.927	13.708	0.099	0.099	0.000	0.000	0.000	0.000
55	D	187	LEU	0	-0.028	-0.016	12.162	-0.094	-0.094	0.000	0.000	0.000	0.000
56	D	188	ASP	-1	-0.853	-0.910	11.893	-0.523	-0.523	0.000	0.000	0.000	0.000
57	D	189	ALA	0	-0.062	-0.019	11.535	-0.053	-0.053	0.000	0.000	0.000	0.000
58	D	190	ILE	0	-0.106	-0.048	6.800	-0.188	-0.188	0.000	0.000	0.000	0.000
59	D	191	SER	0	0.012	0.016	6.571	-0.046	-0.046	0.000	0.000	0.000	0.000
60	D	192	GLY	0	0.019	-0.016	6.432	-0.714	-0.714	0.000	0.000	0.000	0.000
61	D	193	ASP	-1	-0.952	-0.964	7.601	-0.661	-0.661	0.000	0.000	0.000	0.000
62	D	194	GLY	0	0.062	0.027	9.524	-0.046	-0.046	0.000	0.000	0.000	0.000
63	D	195	ASP	-1	-0.814	-0.907	12.256	-0.470	-0.470	0.000	0.000	0.000	0.000
64	D	196	VAL	0	0.026	0.022	7.474	0.056	0.056	0.000	0.000	0.000	0.000
65	D	197	LYS	1	0.993	0.983	10.710	0.491	0.491	0.000	0.000	0.000	0.000
66	D	198	LEU	0	-0.056	-0.018	12.815	0.080	0.080	0.000	0.000	0.000	0.000
67	D	199	LYS	1	0.849	0.894	13.475	0.431	0.431	0.000	0.000	0.000	0.000
68	D	200	LYS	1	0.858	0.911	12.325	0.572	0.572	0.000	0.000	0.000	0.000
69	D	201	LYS	1	0.876	0.934	14.422	0.307	0.307	0.000	0.000	0.000	0.000
70	D	202	MET	0	-0.014	0.004	17.517	0.040	0.040	0.000	0.000	0.000	0.000
71	D	203	GLN	0	-0.021	-0.027	16.560	0.060	0.060	0.000	0.000	0.000	0.000
72	D	204	GLU	-1	-0.781	-0.897	17.479	-0.339	-0.339	0.000	0.000	0.000	0.000
73	D	205	GLU	-1	-0.840	-0.892	19.301	-0.198	-0.198	0.000	0.000	0.000	0.000
74	D	206	ARG	1	0.868	0.944	21.736	0.190	0.190	0.000	0.000	0.000	0.000
75	D	207	LEU	0	-0.002	-0.012	18.922	0.021	0.021	0.000	0.000	0.000	0.000
76	D	208	HIS	0	0.011	0.013	21.377	0.027	0.027	0.000	0.000	0.000	0.000
77	D	209	LYS	1	0.995	1.005	25.051	0.128	0.128	0.000	0.000	0.000	0.000
78	D	210	TYR	0	-0.050	-0.041	24.045	0.012	0.012	0.000	0.000	0.000	0.000
79	D	211	VAL	0	0.034	0.013	25.129	0.011	0.011	0.000	0.000	0.000	0.000
80	D	212	GLU	-1	-0.869	-0.927	28.008	-0.119	-0.119	0.000	0.000	0.000	0.000
81	D	213	ALA	0	-0.052	-0.024	30.587	0.009	0.009	0.000	0.000	0.000	0.000
82	D	214	LEU	0	-0.023	-0.022	29.486	0.008	0.008	0.000	0.000	0.000	0.000
83	D	215	ASP	-1	-0.864	-0.934	31.703	-0.092	-0.092	0.000	0.000	0.000	0.000
84	D	216	LEU	0	-0.037	-0.028	33.957	0.007	0.007	0.000	0.000	0.000	0.000
85	D	217	LEU	0	-0.062	-0.022	34.065	0.006	0.006	0.000	0.000	0.000	0.000
86	D	218	LYS	1	0.884	0.927	33.832	0.073	0.073	0.000	0.000	0.000	0.000
87	D	219	ILE	0	-0.023	0.006	37.550	0.004	0.004	0.000	0.000	0.000	0.000
88	D	220	LYS	1	0.861	0.938	40.085	0.051	0.051	0.000	0.000	0.000	0.000
89	D	221	ASN	0	-0.056	-0.031	39.931	0.006	0.006	0.000	0.000	0.000	0.000
90	D	222	SER	0	-0.036	-0.005	40.076	0.003	0.003	0.000	0.000	0.000	0.000

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Overview

Highlights

Manual

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Interactive mode: IFIE and PIEDA for fragment #1(D:133:GLY)