FMO DATABASE

FMODB ID: 14M7Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-658396.741564
FMO2-HF: Nuclear repulsion	622553.548728
FMO2-HF: Total energy	-35843.192836
FMO2-MP2: Total energy	-35949.724706

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.
-33.694	-20.414	5.75	-7.891	-11.138	-0.04

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 : -0.037 / q_NPA : -0.014

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	0.888	0.946	2.624	4.115	6.133	0.191	-0.894	-1.315	0.002
4	R	5	TRP	0	-0.051	-0.028	2.540	-4.689	-1.526	1.894	-1.658	-3.399	0.012
5	R	6	LYS	1	0.917	0.963	3.989	-3.311	-2.688	0.005	-0.271	-0.357	0.001
6	R	7	GLU	-1	-0.807	-0.905	5.912	-0.391	-0.391	0.000	0.000	0.000	0.000
7	R	8	LEU	0	-0.010	0.011	6.933	-0.207	-0.207	0.000	0.000	0.000	0.000
8	R	9	GLY	0	-0.044	-0.025	8.075	-0.430	-0.430	0.000	0.000	0.000	0.000
9	R	10	GLU	-1	-0.949	-0.983	9.662	-0.240	-0.240	0.000	0.000	0.000	0.000
10	R	11	THR	0	-0.038	-0.022	11.676	-0.221	-0.221	0.000	0.000	0.000	0.000
11	R	12	PHE	0	-0.020	-0.023	11.565	-0.113	-0.113	0.000	0.000	0.000	0.000
12	R	13	ARG	1	0.961	0.984	13.852	-0.652	-0.652	0.000	0.000	0.000	0.000
13	R	14	LYS	1	0.954	0.975	15.557	-0.186	-0.186	0.000	0.000	0.000	0.000
14	R	15	LYS	1	0.897	0.956	17.296	-0.310	-0.310	0.000	0.000	0.000	0.000
15	R	16	ARG	1	0.770	0.857	17.364	-0.509	-0.509	0.000	0.000	0.000	0.000
16	R	17	GLU	-1	-0.944	-0.975	20.003	0.265	0.265	0.000	0.000	0.000	0.000
17	R	18	GLU	-1	-1.015	-0.987	21.792	0.140	0.140	0.000	0.000	0.000	0.000
18	R	19	ARG	1	0.931	0.960	23.414	-0.270	-0.270	0.000	0.000	0.000	0.000
19	R	20	ARG	1	0.943	0.999	25.377	-0.148	-0.148	0.000	0.000	0.000	0.000
20	R	21	ILE	0	-0.021	-0.026	23.477	-0.003	-0.003	0.000	0.000	0.000	0.000
21	R	22	THR	0	0.007	-0.004	23.268	0.028	0.028	0.000	0.000	0.000	0.000
22	R	23	LEU	0	0.020	-0.006	17.547	0.004	0.004	0.000	0.000	0.000	0.000
23	R	24	LEU	0	-0.018	-0.015	21.422	0.019	0.019	0.000	0.000	0.000	0.000
24	R	25	ASP	-1	-0.788	-0.875	24.312	0.252	0.252	0.000	0.000	0.000	0.000
25	R	26	ALA	0	0.022	0.006	20.885	-0.001	-0.001	0.000	0.000	0.000	0.000
26	R	27	SER	0	-0.110	-0.062	21.688	0.007	0.007	0.000	0.000	0.000	0.000
27	R	28	LEU	0	0.004	-0.003	22.823	-0.006	-0.006	0.000	0.000	0.000	0.000
28	R	29	PHE	0	-0.023	0.008	25.066	-0.022	-0.022	0.000	0.000	0.000	0.000
29	R	30	THR	0	0.047	0.058	20.809	0.006	0.006	0.000	0.000	0.000	0.000
30	R	31	ASN	0	-0.038	-0.006	22.691	0.021	0.021	0.000	0.000	0.000	0.000
31	R	32	ILE	0	-0.095	-0.079	17.430	0.005	0.005	0.000	0.000	0.000	0.000
32	R	33	ASN	0	0.033	0.002	19.252	-0.013	-0.013	0.000	0.000	0.000	0.000
33	R	34	PRO	0	0.067	0.033	18.590	0.067	0.067	0.000	0.000	0.000	0.000
34	R	35	SER	0	-0.031	-0.004	17.734	0.083	0.083	0.000	0.000	0.000	0.000
35	R	36	LYS	1	0.976	0.981	14.867	-0.593	-0.593	0.000	0.000	0.000	0.000
36	R	37	LEU	0	0.017	0.007	13.661	0.143	0.143	0.000	0.000	0.000	0.000
37	R	38	LYS	1	0.877	0.951	13.755	-0.556	-0.556	0.000	0.000	0.000	0.000
38	R	39	ARG	1	0.918	0.958	9.964	-1.427	-1.427	0.000	0.000	0.000	0.000
39	R	40	ILE	0	0.003	-0.006	9.602	0.246	0.246	0.000	0.000	0.000	0.000
40	R	41	GLU	-1	-0.814	-0.876	9.314	0.872	0.872	0.000	0.000	0.000	0.000
41	R	42	GLU	-1	-0.932	-0.953	9.758	0.845	0.845	0.000	0.000	0.000	0.000
42	R	43	GLY	0	0.024	0.016	5.874	0.040	0.040	0.000	0.000	0.000	0.000
43	R	44	ASP	-1	-0.922	-0.961	4.704	3.551	3.632	-0.001	-0.003	-0.077	0.000
44	R	45	LEU	0	0.005	-0.015	5.837	-0.858	-0.858	0.000	0.000	0.000	0.000
45	R	46	LYS	1	0.976	1.002	6.578	-1.869	-1.869	0.000	0.000	0.000	0.000
46	R	47	GLY	0	0.001	-0.008	8.201	-0.295	-0.295	0.000	0.000	0.000	0.000
47	R	48	LEU	0	-0.083	-0.029	10.859	-0.213	-0.213	0.000	0.000	0.000	0.000
48	R	49	ASP	-1	-0.816	-0.924	12.707	0.500	0.500	0.000	0.000	0.000	0.000
49	R	50	ALA	0	-0.016	0.000	13.947	0.066	0.066	0.000	0.000	0.000	0.000
50	R	51	GLU	-1	-0.794	-0.905	11.432	0.700	0.700	0.000	0.000	0.000	0.000
51	R	52	VAL	0	0.003	-0.011	13.423	0.038	0.038	0.000	0.000	0.000	0.000
52	R	53	TYR	0	-0.014	-0.016	16.455	-0.024	-0.024	0.000	0.000	0.000	0.000
53	R	54	ILE	0	0.008	0.015	10.193	-0.015	-0.015	0.000	0.000	0.000	0.000
54	R	55	LYS	1	0.880	0.932	11.997	-0.601	-0.601	0.000	0.000	0.000	0.000
55	R	56	SER	0	-0.050	-0.020	13.809	-0.092	-0.092	0.000	0.000	0.000	0.000
56	R	57	TYR	0	-0.053	-0.044	14.309	-0.099	-0.099	0.000	0.000	0.000	0.000
57	R	58	ILE	0	0.064	0.045	10.152	-0.070	-0.070	0.000	0.000	0.000	0.000
58	R	59	LYS	1	0.898	0.986	14.373	-0.432	-0.432	0.000	0.000	0.000	0.000
59	R	60	ARG	1	0.949	0.956	17.324	-0.532	-0.532	0.000	0.000	0.000	0.000
60	R	61	TYR	0	-0.045	-0.019	14.526	-0.096	-0.096	0.000	0.000	0.000	0.000
61	R	62	SER	0	-0.002	-0.032	15.601	-0.034	-0.034	0.000	0.000	0.000	0.000
62	R	63	GLU	-1	-0.880	-0.937	17.924	0.304	0.304	0.000	0.000	0.000	0.000
63	R	64	PHE	0	-0.061	-0.014	20.911	-0.041	-0.041	0.000	0.000	0.000	0.000
64	R	65	LEU	0	-0.075	-0.034	17.789	-0.036	-0.036	0.000	0.000	0.000	0.000
65	R	66	GLU	-1	-0.994	-1.007	21.609	0.199	0.199	0.000	0.000	0.000	0.000
66	R	67	LEU	0	0.038	0.023	16.161	-0.018	-0.018	0.000	0.000	0.000	0.000
67	R	68	SER	0	0.087	0.049	17.884	0.001	0.001	0.000	0.000	0.000	0.000
68	R	69	PRO	0	0.019	-0.008	16.528	0.065	0.065	0.000	0.000	0.000	0.000
69	R	70	ASP	-1	-0.919	-0.958	15.472	0.384	0.384	0.000	0.000	0.000	0.000
70	R	71	GLU	-1	-0.949	-0.980	14.398	0.245	0.245	0.000	0.000	0.000	0.000
71	R	72	MET	0	-0.027	-0.002	11.976	0.125	0.125	0.000	0.000	0.000	0.000
72	R	73	LEU	0	-0.059	-0.039	10.666	0.286	0.286	0.000	0.000	0.000	0.000
73	R	74	LYS	1	0.904	0.966	10.470	0.168	0.168	0.000	0.000	0.000	0.000
74	R	75	LEU	0	0.052	0.039	7.214	-0.032	-0.032	0.000	0.000	0.000	0.000
75	R	76	TYR	0	-0.046	-0.024	6.456	0.462	0.462	0.000	0.000	0.000	0.000
76	R	77	GLU	-1	-0.863	-0.943	6.085	1.047	1.047	0.000	0.000	0.000	0.000
77	R	78	GLU	-1	-0.786	-0.901	6.270	-0.546	-0.546	0.000	0.000	0.000	0.000
78	R	79	GLY	0	0.029	0.002	2.739	-0.740	-0.200	0.609	-0.568	-0.582	0.002
79	R	80	LYS	1	0.870	0.940	2.630	-6.662	-5.287	0.554	-0.647	-1.282	-0.014
80	R	81	GLU	-1	-0.934	-0.989	5.221	-0.954	-0.935	-0.001	-0.002	-0.016	0.000
81	R	82	GLU	-1	-0.791	-0.905	2.490	-15.429	-10.777	1.575	-3.361	-2.866	-0.041
82	R	83	VAL	0	-0.025	-0.007	2.276	-0.755	-0.070	0.926	-0.463	-1.147	-0.002
83	R	84	ALA	0	-0.099	-0.048	4.679	0.711	0.719	-0.001	-0.014	0.007	0.000
84	R	85	GLU	-1	-0.986	-0.982	8.269	-1.539	-1.539	0.000	0.000	0.000	0.000
85	R	86	GLU	-1	-0.972	-0.982	4.505	-3.474	-3.358	-0.001	-0.010	-0.104	0.000
86	R	87	VAL	0	-0.127	-0.063	8.149	0.352	0.352	0.000	0.000	0.000	0.000
87	R	88	GLU	-1	-1.010	-0.992	10.443	-0.302	-0.302	0.000	0.000	0.000	0.000

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