FMO DATABASE

FMODB ID: N3MMQ

Calculation Name: 2WUS-R-Xray311

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: 2WUS

Chain ID: R

ChEMBL ID:
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UniProt ID: Q9WZ57

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	89
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-664772.63995
FMO2-HF: Nuclear repulsion	628758.848339
FMO2-HF: Total energy	-36013.791612
FMO2-MP2: Total energy	-36120.907835

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(R:1:ACE )

Summations of interaction energy for fragment #1(R:1: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.
28.598	-19.758	63.671	-1.028	-14.288	-0.053

Interaction energy analysis for fragmet #1(R:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.185

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	R	3	GLU	-1	-0.928	-0.945	2.619	11.929	0.689	0.603	11.422	-0.784	-0.002
4	R	4	LYS	1	0.896	0.949	4.875	1.584	1.584	0.000	0.000	0.000	0.000
5	R	5	TRP	0	-0.093	0.065	2.320	7.985	-6.809	37.336	-14.226	-8.316	-0.023
6	R	6	LYS	1	0.928	0.966	4.503	-0.008	0.084	0.001	-0.027	-0.066	0.000
7	R	7	GLU	-1	-0.803	-0.902	7.512	-0.352	-0.352	0.000	0.000	0.000	0.000
8	R	8	LEU	0	-0.012	0.010	6.726	0.077	0.077	0.000	0.000	0.000	0.000
9	R	9	GLY	0	-0.042	-0.025	8.547	-0.058	-0.058	0.000	0.000	0.000	0.000
10	R	10	GLU	-1	-0.945	-0.981	10.573	-0.117	-0.117	0.000	0.000	0.000	0.000
11	R	11	THR	0	-0.040	-0.023	12.133	-0.047	-0.047	0.000	0.000	0.000	0.000
12	R	12	PHE	0	-0.022	-0.024	10.770	-0.019	-0.019	0.000	0.000	0.000	0.000
13	R	13	ARG	1	0.960	0.984	14.520	-0.197	-0.197	0.000	0.000	0.000	0.000
14	R	14	LYS	1	0.957	0.977	16.391	-0.031	-0.031	0.000	0.000	0.000	0.000
15	R	15	LYS	1	0.896	0.955	17.679	-0.095	-0.095	0.000	0.000	0.000	0.000
16	R	16	ARG	1	0.766	0.855	18.239	-0.182	-0.182	0.000	0.000	0.000	0.000
17	R	17	GLU	-1	-0.941	-0.973	20.694	0.087	0.087	0.000	0.000	0.000	0.000
18	R	18	GLU	-1	-1.013	-0.986	22.367	0.037	0.037	0.000	0.000	0.000	0.000
19	R	19	ARG	1	0.930	0.958	23.434	-0.098	-0.098	0.000	0.000	0.000	0.000
20	R	20	ARG	1	0.944	1.001	25.978	-0.057	-0.057	0.000	0.000	0.000	0.000
21	R	21	ILE	0	-0.024	-0.027	23.755	0.001	0.001	0.000	0.000	0.000	0.000
22	R	22	THR	0	0.008	-0.005	23.904	0.010	0.010	0.000	0.000	0.000	0.000
23	R	23	LEU	0	0.019	-0.007	18.160	0.004	0.004	0.000	0.000	0.000	0.000
24	R	24	LEU	0	-0.016	-0.014	21.937	0.012	0.012	0.000	0.000	0.000	0.000
25	R	25	ASP	-1	-0.787	-0.874	24.638	0.104	0.104	0.000	0.000	0.000	0.000
26	R	26	ALA	0	0.019	0.005	20.781	0.002	0.002	0.000	0.000	0.000	0.000
27	R	27	SER	0	-0.111	-0.061	21.696	0.007	0.007	0.000	0.000	0.000	0.000
28	R	28	LEU	0	0.006	-0.002	22.683	0.000	0.000	0.000	0.000	0.000	0.000
29	R	29	PHE	0	-0.024	0.007	24.569	-0.009	-0.009	0.000	0.000	0.000	0.000
30	R	30	THR	0	0.043	0.055	19.792	0.005	0.005	0.000	0.000	0.000	0.000
31	R	31	ASN	0	-0.035	-0.006	22.062	0.009	0.009	0.000	0.000	0.000	0.000
32	R	32	ILE	0	-0.095	-0.078	16.887	0.006	0.006	0.000	0.000	0.000	0.000
33	R	33	ASN	0	0.034	0.003	18.892	-0.014	-0.014	0.000	0.000	0.000	0.000
34	R	34	PRO	0	0.066	0.033	18.472	0.032	0.032	0.000	0.000	0.000	0.000
35	R	35	SER	0	-0.028	-0.002	17.758	0.033	0.033	0.000	0.000	0.000	0.000
36	R	36	LYS	1	0.975	0.981	14.623	-0.322	-0.322	0.000	0.000	0.000	0.000
37	R	37	LEU	0	0.015	0.006	13.579	0.074	0.074	0.000	0.000	0.000	0.000
38	R	38	LYS	1	0.885	0.954	14.120	-0.183	-0.183	0.000	0.000	0.000	0.000
39	R	39	ARG	1	0.913	0.957	9.724	-0.615	-0.615	0.000	0.000	0.000	0.000
40	R	40	ILE	0	-0.003	-0.007	9.677	0.086	0.086	0.000	0.000	0.000	0.000
41	R	41	GLU	-1	-0.808	-0.873	9.825	0.292	0.292	0.000	0.000	0.000	0.000
42	R	42	GLU	-1	-0.933	-0.953	10.967	0.229	0.229	0.000	0.000	0.000	0.000
43	R	43	GLY	0	0.022	0.016	7.087	-0.097	-0.097	0.000	0.000	0.000	0.000
44	R	44	ASP	-1	-0.922	-0.961	5.431	1.270	1.270	0.000	0.000	0.000	0.000
45	R	45	LEU	0	0.008	-0.016	4.909	-0.433	-0.433	0.000	0.000	0.000	0.000
46	R	46	LYS	1	0.974	1.002	5.632	-0.839	-0.839	0.000	0.000	0.000	0.000
47	R	47	GLY	0	0.005	-0.006	7.011	-0.152	-0.152	0.000	0.000	0.000	0.000
48	R	48	LEU	0	-0.087	-0.031	9.911	-0.160	-0.160	0.000	0.000	0.000	0.000
49	R	49	ASP	-1	-0.812	-0.923	11.737	0.265	0.265	0.000	0.000	0.000	0.000
50	R	50	ALA	0	-0.015	-0.001	12.075	0.072	0.072	0.000	0.000	0.000	0.000
51	R	51	GLU	-1	-0.794	-0.905	9.372	0.617	0.617	0.000	0.000	0.000	0.000
52	R	52	VAL	0	0.002	-0.011	11.447	0.013	0.013	0.000	0.000	0.000	0.000
53	R	53	TYR	0	-0.013	-0.016	14.646	-0.027	-0.027	0.000	0.000	0.000	0.000
54	R	54	ILE	0	0.007	0.016	8.525	-0.042	-0.042	0.000	0.000	0.000	0.000
55	R	55	LYS	1	0.880	0.932	10.251	-0.442	-0.442	0.000	0.000	0.000	0.000
56	R	56	SER	0	-0.048	-0.019	12.053	-0.091	-0.091	0.000	0.000	0.000	0.000
57	R	57	TYR	0	-0.055	-0.045	13.226	-0.077	-0.077	0.000	0.000	0.000	0.000
58	R	58	ILE	0	0.066	0.045	8.489	-0.055	-0.055	0.000	0.000	0.000	0.000
59	R	59	LYS	1	0.897	0.986	12.840	-0.247	-0.247	0.000	0.000	0.000	0.000
60	R	60	ARG	1	0.947	0.956	15.740	-0.291	-0.291	0.000	0.000	0.000	0.000
61	R	61	TYR	0	-0.042	-0.019	14.035	-0.048	-0.048	0.000	0.000	0.000	0.000
62	R	62	SER	0	-0.003	-0.033	14.422	-0.031	-0.031	0.000	0.000	0.000	0.000
63	R	63	GLU	-1	-0.882	-0.937	16.905	0.142	0.142	0.000	0.000	0.000	0.000
64	R	64	PHE	0	-0.057	-0.013	20.018	-0.020	-0.020	0.000	0.000	0.000	0.000
65	R	65	LEU	0	-0.077	-0.035	17.395	-0.019	-0.019	0.000	0.000	0.000	0.000
66	R	66	GLU	-1	-0.995	-1.006	20.935	0.061	0.061	0.000	0.000	0.000	0.000
67	R	67	LEU	0	0.036	0.022	15.762	-0.008	-0.008	0.000	0.000	0.000	0.000
68	R	68	SER	0	0.088	0.048	17.346	0.009	0.009	0.000	0.000	0.000	0.000
69	R	69	PRO	0	0.019	-0.008	15.673	0.021	0.021	0.000	0.000	0.000	0.000
70	R	70	ASP	-1	-0.917	-0.956	14.236	0.154	0.154	0.000	0.000	0.000	0.000
71	R	71	GLU	-1	-0.949	-0.980	13.523	0.037	0.037	0.000	0.000	0.000	0.000
72	R	72	MET	0	-0.026	-0.002	11.241	0.010	0.010	0.000	0.000	0.000	0.000
73	R	73	LEU	0	-0.061	-0.040	9.568	0.119	0.119	0.000	0.000	0.000	0.000
74	R	74	LYS	1	0.903	0.965	9.093	0.237	0.237	0.000	0.000	0.000	0.000
75	R	75	LEU	0	0.053	0.040	7.365	-0.041	-0.041	0.000	0.000	0.000	0.000
76	R	76	TYR	0	-0.050	-0.026	5.174	-0.174	-0.174	0.000	0.000	0.000	0.000
77	R	77	GLU	-1	-0.859	-0.942	4.603	0.894	1.006	0.000	-0.009	-0.102	0.000
78	R	78	GLU	-1	-0.780	-0.899	6.501	-0.568	-0.568	0.000	0.000	0.000	0.000
79	R	79	GLY	0	0.010	-0.009	2.331	0.212	-0.934	2.186	-0.469	-0.571	-0.003
80	R	80	LYS	1	0.884	0.985	2.266	9.676	-7.225	15.183	4.459	-2.742	-0.024
81	R	81	GLU	-1	-0.940	-0.992	3.854	-0.773	-0.765	0.000	0.027	-0.036	0.000
82	R	82	GLU	-1	-0.827	-0.914	3.864	-3.355	-2.991	0.003	-0.162	-0.206	0.000
83	R	83	VAL	0	-0.029	0.016	1.965	3.973	-0.939	8.359	-2.026	-1.421	-0.001
84	R	84	ALA	0	-0.102	-0.050	4.656	0.484	0.545	0.000	-0.017	-0.044	0.000
85	R	85	GLU	-1	-0.992	-0.984	7.504	-0.631	-0.631	0.000	0.000	0.000	0.000
86	R	86	GLU	-1	-0.965	-0.977	7.164	-1.278	-1.278	0.000	0.000	0.000	0.000
87	R	87	VAL	0	-0.125	-0.067	8.766	0.173	0.173	0.000	0.000	0.000	0.000
88	R	88	GLU	-1	-1.005	-0.994	10.958	-0.118	-0.118	0.000	0.000	0.000	0.000
89	R	89	NME	0	-0.015	0.001	14.395	-0.025	-0.025	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(R:1:ACE )