FMO DATABASE

FMODB ID: 82R5Y

Calculation Name: 2WUS-R-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: 2WUS

Chain ID: R

ChEMBL ID:
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UniProt ID: Q9WZ57

Base Structure: X-ray

Registration Date: 2023-06-19

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	OptAll
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	87
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-662848.865815
FMO2-HF: Nuclear repulsion	627004.019628
FMO2-HF: Total energy	-35844.846187
FMO2-MP2: Total energy	-35951.331294

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:2:SER)

Summations of interaction energy for fragment #1(R:2:SER)

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.
-38.389	-32.707	21.843	-12.846	-14.68	-0.053

Interaction energy analysis for fragmet #1(R:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.025

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	4	LYS	1	0.876	0.931	2.794	3.333	5.372	0.104	-0.948	-1.195	0.002
4	R	5	TRP	0	-0.062	-0.043	2.396	-5.978	-2.709	2.842	-2.183	-3.929	0.016
5	R	6	LYS	1	0.800	0.878	2.534	-3.191	-0.158	0.308	-1.793	-1.549	0.012
6	R	7	GLU	-1	-0.820	-0.890	5.960	-0.554	-0.554	0.000	0.000	0.000	0.000
7	R	8	LEU	0	-0.025	0.008	7.430	-0.145	-0.145	0.000	0.000	0.000	0.000
8	R	9	GLY	0	0.013	0.001	7.945	-0.286	-0.286	0.000	0.000	0.000	0.000
9	R	10	GLU	-1	-0.955	-0.980	9.602	-0.130	-0.130	0.000	0.000	0.000	0.000
10	R	11	THR	0	-0.024	-0.024	11.657	-0.180	-0.180	0.000	0.000	0.000	0.000
11	R	12	PHE	0	-0.022	-0.030	11.667	-0.081	-0.081	0.000	0.000	0.000	0.000
12	R	13	ARG	1	0.795	0.886	13.135	-0.841	-0.841	0.000	0.000	0.000	0.000
13	R	14	LYS	1	0.867	0.923	15.536	-0.241	-0.241	0.000	0.000	0.000	0.000
14	R	15	LYS	1	0.798	0.884	17.221	-0.286	-0.286	0.000	0.000	0.000	0.000
15	R	16	ARG	1	0.671	0.783	17.523	-0.499	-0.499	0.000	0.000	0.000	0.000
16	R	17	GLU	-1	-0.799	-0.884	19.121	0.348	0.348	0.000	0.000	0.000	0.000
17	R	18	GLU	-1	-0.879	-0.901	21.563	0.155	0.155	0.000	0.000	0.000	0.000
18	R	19	ARG	1	0.815	0.895	23.612	-0.287	-0.287	0.000	0.000	0.000	0.000
19	R	20	ARG	1	0.937	0.979	25.082	-0.162	-0.162	0.000	0.000	0.000	0.000
20	R	21	ILE	0	-0.018	-0.008	23.106	-0.007	-0.007	0.000	0.000	0.000	0.000
21	R	22	THR	0	0.003	-0.021	23.026	0.031	0.031	0.000	0.000	0.000	0.000
22	R	23	LEU	0	0.056	0.004	16.872	0.002	0.002	0.000	0.000	0.000	0.000
23	R	24	LEU	0	-0.010	0.005	20.958	0.018	0.018	0.000	0.000	0.000	0.000
24	R	25	ASP	-1	-0.794	-0.856	24.131	0.271	0.271	0.000	0.000	0.000	0.000
25	R	26	ALA	0	0.042	0.017	20.540	-0.006	-0.006	0.000	0.000	0.000	0.000
26	R	27	SER	0	-0.090	-0.053	21.843	0.004	0.004	0.000	0.000	0.000	0.000
27	R	28	LEU	0	-0.034	-0.014	22.775	-0.011	-0.011	0.000	0.000	0.000	0.000
28	R	29	PHE	0	-0.024	-0.011	25.068	-0.019	-0.019	0.000	0.000	0.000	0.000
29	R	30	THR	0	-0.064	-0.030	21.252	0.007	0.007	0.000	0.000	0.000	0.000
30	R	31	ASN	0	0.007	-0.004	22.156	0.025	0.025	0.000	0.000	0.000	0.000
31	R	32	ILE	0	-0.013	0.005	17.115	0.024	0.024	0.000	0.000	0.000	0.000
32	R	33	ASN	0	0.014	0.009	19.324	0.009	0.009	0.000	0.000	0.000	0.000
33	R	34	PRO	0	0.098	0.030	18.304	0.070	0.070	0.000	0.000	0.000	0.000
34	R	35	SER	0	-0.023	0.006	17.238	0.080	0.080	0.000	0.000	0.000	0.000
35	R	36	LYS	1	0.833	0.902	14.321	-0.670	-0.670	0.000	0.000	0.000	0.000
36	R	37	LEU	0	0.042	0.023	13.367	0.155	0.155	0.000	0.000	0.000	0.000
37	R	38	LYS	1	0.821	0.896	13.684	-0.688	-0.688	0.000	0.000	0.000	0.000
38	R	39	ARG	1	0.807	0.877	10.322	-1.415	-1.415	0.000	0.000	0.000	0.000
39	R	40	ILE	0	-0.004	-0.013	9.177	0.327	0.327	0.000	0.000	0.000	0.000
40	R	41	GLU	-1	-0.768	-0.851	9.156	0.908	0.908	0.000	0.000	0.000	0.000
41	R	42	GLU	-1	-0.805	-0.867	9.273	0.745	0.745	0.000	0.000	0.000	0.000
42	R	43	GLY	0	0.061	0.034	5.290	0.128	0.128	0.000	0.000	0.000	0.000
43	R	44	ASP	-1	-0.868	-0.897	4.476	3.539	3.673	-0.001	-0.007	-0.126	0.000
44	R	45	LEU	0	0.021	-0.011	5.587	-0.961	-0.961	0.000	0.000	0.000	0.000
45	R	46	LYS	1	0.970	0.990	6.125	-1.679	-1.679	0.000	0.000	0.000	0.000
46	R	47	GLY	0	0.010	-0.002	7.616	-0.452	-0.452	0.000	0.000	0.000	0.000
47	R	48	LEU	0	-0.058	0.003	10.388	-0.177	-0.177	0.000	0.000	0.000	0.000
48	R	49	ASP	-1	-0.792	-0.890	12.173	0.503	0.503	0.000	0.000	0.000	0.000
49	R	50	ALA	0	0.039	0.032	13.621	0.045	0.045	0.000	0.000	0.000	0.000
50	R	51	GLU	-1	-0.769	-0.851	10.297	0.633	0.633	0.000	0.000	0.000	0.000
51	R	52	VAL	0	0.030	0.011	13.109	0.048	0.048	0.000	0.000	0.000	0.000
52	R	53	TYR	0	-0.014	-0.004	16.265	-0.016	-0.016	0.000	0.000	0.000	0.000
53	R	54	ILE	0	0.019	0.031	9.812	-0.027	-0.027	0.000	0.000	0.000	0.000
54	R	55	LYS	1	0.898	0.934	11.940	-0.629	-0.629	0.000	0.000	0.000	0.000
55	R	56	SER	0	-0.040	-0.024	13.775	-0.073	-0.073	0.000	0.000	0.000	0.000
56	R	57	TYR	0	-0.051	-0.054	14.063	-0.095	-0.095	0.000	0.000	0.000	0.000
57	R	58	ILE	0	0.041	0.030	9.735	-0.062	-0.062	0.000	0.000	0.000	0.000
58	R	59	LYS	1	0.820	0.906	14.056	-0.435	-0.435	0.000	0.000	0.000	0.000
59	R	60	ARG	1	0.887	0.930	17.191	-0.553	-0.553	0.000	0.000	0.000	0.000
60	R	61	TYR	0	-0.038	-0.035	14.539	-0.089	-0.089	0.000	0.000	0.000	0.000
61	R	62	SER	0	0.002	-0.015	15.815	-0.024	-0.024	0.000	0.000	0.000	0.000
62	R	63	GLU	-1	-0.819	-0.897	18.056	0.304	0.304	0.000	0.000	0.000	0.000
63	R	64	PHE	0	-0.026	0.000	20.956	-0.040	-0.040	0.000	0.000	0.000	0.000
64	R	65	LEU	0	-0.019	0.004	17.569	-0.038	-0.038	0.000	0.000	0.000	0.000
65	R	66	GLU	-1	-0.861	-0.935	20.644	0.190	0.190	0.000	0.000	0.000	0.000
66	R	67	LEU	0	0.010	0.026	15.777	-0.024	-0.024	0.000	0.000	0.000	0.000
67	R	68	SER	0	0.019	-0.009	17.830	0.015	0.015	0.000	0.000	0.000	0.000
68	R	69	PRO	0	0.012	-0.015	16.496	0.061	0.061	0.000	0.000	0.000	0.000
69	R	70	ASP	-1	-0.916	-0.949	15.332	0.376	0.376	0.000	0.000	0.000	0.000
70	R	71	GLU	-1	-0.867	-0.918	14.346	0.220	0.220	0.000	0.000	0.000	0.000
71	R	72	MET	0	-0.001	0.010	11.751	0.123	0.123	0.000	0.000	0.000	0.000
72	R	73	LEU	0	-0.061	-0.044	10.504	0.291	0.291	0.000	0.000	0.000	0.000
73	R	74	LYS	1	0.864	0.928	10.773	0.136	0.136	0.000	0.000	0.000	0.000
74	R	75	LEU	0	0.020	0.013	7.882	-0.092	-0.092	0.000	0.000	0.000	0.000
75	R	76	TYR	0	-0.089	-0.073	6.295	0.892	0.892	0.000	0.000	0.000	0.000
76	R	77	GLU	-1	-0.757	-0.870	6.052	0.836	0.836	0.000	0.000	0.000	0.000
77	R	78	GLU	-1	-0.775	-0.872	6.531	-0.517	-0.517	0.000	0.000	0.000	0.000
78	R	79	GLY	0	0.028	0.001	2.594	-1.136	-0.630	1.164	-0.907	-0.763	0.004
79	R	80	LYS	1	0.764	0.859	2.430	-7.243	-6.769	1.453	-0.283	-1.644	-0.019
80	R	81	GLU	-1	-0.946	-0.983	4.988	-0.951	-0.942	-0.001	-0.002	-0.006	0.000
81	R	82	GLU	-1	-0.780	-0.874	1.784	-19.130	-23.294	13.533	-5.687	-3.682	-0.067
82	R	83	VAL	0	-0.007	-0.011	2.293	-0.427	-0.131	2.443	-1.015	-1.725	-0.001
83	R	84	ALA	0	-0.068	-0.033	4.805	0.927	0.941	-0.001	-0.018	0.006	0.000
84	R	85	GLU	-1	-0.981	-0.992	8.159	-1.380	-1.380	0.000	0.000	0.000	0.000
85	R	86	GLU	-1	-0.986	-0.990	4.856	-2.365	-2.293	-0.001	-0.003	-0.067	0.000
86	R	87	VAL	0	-0.107	-0.038	8.360	0.347	0.347	0.000	0.000	0.000	0.000
87	R	88	GLU	-1	-1.012	-0.998	10.645	-0.223	-0.223	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(R:2:SER)