FMO DATABASE

FMODB ID: GNJ61

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

Total energy (hartree)

FMO2-HF: Electronic energy	-659523.315488
FMO2-HF: Nuclear repulsion	623679.0291
FMO2-HF: Total energy	-35844.286388
FMO2-MP2: Total energy	-35950.836658

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.
-38.966	-31.664	18.856	-12.725	-13.43	-0.063

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 : -0.022 / q_NPA : -0.033

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	0.846	0.905	2.557	3.652	6.021	0.231	-1.132	-1.468	0.002
4	R	5	TRP	0	-0.061	-0.041	2.495	-4.749	-1.660	1.840	-1.701	-3.228	0.012
5	R	6	LYS	1	0.775	0.879	2.539	-3.243	-0.542	0.233	-1.561	-1.372	0.010
6	R	7	GLU	-1	-0.763	-0.876	5.905	-0.698	-0.698	0.000	0.000	0.000	0.000
7	R	8	LEU	0	-0.017	0.001	7.065	-0.175	-0.175	0.000	0.000	0.000	0.000
8	R	9	GLY	0	-0.018	-0.016	8.051	-0.418	-0.418	0.000	0.000	0.000	0.000
9	R	10	GLU	-1	-0.961	-0.978	9.649	-0.161	-0.161	0.000	0.000	0.000	0.000
10	R	11	THR	0	-0.018	-0.015	11.663	-0.220	-0.220	0.000	0.000	0.000	0.000
11	R	12	PHE	0	-0.020	-0.028	11.710	-0.087	-0.087	0.000	0.000	0.000	0.000
12	R	13	ARG	1	0.813	0.898	13.661	-0.807	-0.807	0.000	0.000	0.000	0.000
13	R	14	LYS	1	0.878	0.931	15.543	-0.227	-0.227	0.000	0.000	0.000	0.000
14	R	15	LYS	1	0.827	0.908	17.277	-0.280	-0.280	0.000	0.000	0.000	0.000
15	R	16	ARG	1	0.682	0.803	17.590	-0.500	-0.500	0.000	0.000	0.000	0.000
16	R	17	GLU	-1	-0.788	-0.880	19.627	0.337	0.337	0.000	0.000	0.000	0.000
17	R	18	GLU	-1	-0.924	-0.931	21.786	0.150	0.150	0.000	0.000	0.000	0.000
18	R	19	ARG	1	0.912	0.957	23.781	-0.278	-0.278	0.000	0.000	0.000	0.000
19	R	20	ARG	1	0.939	0.995	25.361	-0.154	-0.154	0.000	0.000	0.000	0.000
20	R	21	ILE	0	-0.042	-0.036	23.218	-0.004	-0.004	0.000	0.000	0.000	0.000
21	R	22	THR	0	0.019	-0.012	23.254	0.031	0.031	0.000	0.000	0.000	0.000
22	R	23	LEU	0	0.032	0.002	17.319	0.002	0.002	0.000	0.000	0.000	0.000
23	R	24	LEU	0	-0.008	-0.009	21.410	0.017	0.017	0.000	0.000	0.000	0.000
24	R	25	ASP	-1	-0.794	-0.859	24.299	0.259	0.259	0.000	0.000	0.000	0.000
25	R	26	ALA	0	0.032	0.010	20.865	-0.003	-0.003	0.000	0.000	0.000	0.000
26	R	27	SER	0	-0.108	-0.063	21.775	0.004	0.004	0.000	0.000	0.000	0.000
27	R	28	LEU	0	-0.010	-0.008	22.802	-0.008	-0.008	0.000	0.000	0.000	0.000
28	R	29	PHE	0	-0.031	0.001	25.102	-0.024	-0.024	0.000	0.000	0.000	0.000
29	R	30	THR	0	-0.012	0.018	21.243	0.012	0.012	0.000	0.000	0.000	0.000
30	R	31	ASN	0	-0.019	0.005	22.665	0.019	0.019	0.000	0.000	0.000	0.000
31	R	32	ILE	0	-0.061	-0.047	17.345	0.010	0.010	0.000	0.000	0.000	0.000
32	R	33	ASN	0	0.042	0.005	19.232	-0.016	-0.016	0.000	0.000	0.000	0.000
33	R	34	PRO	0	0.070	0.034	18.576	0.069	0.069	0.000	0.000	0.000	0.000
34	R	35	SER	0	-0.028	-0.004	17.726	0.087	0.087	0.000	0.000	0.000	0.000
35	R	36	LYS	1	0.857	0.921	14.852	-0.655	-0.655	0.000	0.000	0.000	0.000
36	R	37	LEU	0	0.023	0.013	13.646	0.149	0.149	0.000	0.000	0.000	0.000
37	R	38	LYS	1	0.826	0.903	13.741	-0.645	-0.645	0.000	0.000	0.000	0.000
38	R	39	ARG	1	0.856	0.906	10.299	-1.447	-1.447	0.000	0.000	0.000	0.000
39	R	40	ILE	0	-0.002	-0.009	9.575	0.273	0.273	0.000	0.000	0.000	0.000
40	R	41	GLU	-1	-0.775	-0.854	9.296	0.901	0.901	0.000	0.000	0.000	0.000
41	R	42	GLU	-1	-0.818	-0.885	9.761	0.804	0.804	0.000	0.000	0.000	0.000
42	R	43	GLY	0	0.052	0.033	5.872	0.101	0.101	0.000	0.000	0.000	0.000
43	R	44	ASP	-1	-0.880	-0.911	4.701	3.550	3.638	-0.001	-0.003	-0.084	0.000
44	R	45	LEU	0	0.019	-0.005	5.831	-0.888	-0.888	0.000	0.000	0.000	0.000
45	R	46	LYS	1	0.987	1.006	6.698	-1.686	-1.686	0.000	0.000	0.000	0.000
46	R	47	GLY	0	-0.003	-0.011	8.198	-0.317	-0.317	0.000	0.000	0.000	0.000
47	R	48	LEU	0	-0.075	-0.022	10.795	-0.212	-0.212	0.000	0.000	0.000	0.000
48	R	49	ASP	-1	-0.762	-0.885	12.695	0.492	0.492	0.000	0.000	0.000	0.000
49	R	50	ALA	0	0.008	0.016	13.928	0.058	0.058	0.000	0.000	0.000	0.000
50	R	51	GLU	-1	-0.743	-0.850	10.485	0.629	0.629	0.000	0.000	0.000	0.000
51	R	52	VAL	0	0.010	-0.004	13.432	0.039	0.039	0.000	0.000	0.000	0.000
52	R	53	TYR	0	-0.005	-0.004	16.463	-0.017	-0.017	0.000	0.000	0.000	0.000
53	R	54	ILE	0	0.010	0.025	10.104	-0.023	-0.023	0.000	0.000	0.000	0.000
54	R	55	LYS	1	0.889	0.932	11.940	-0.553	-0.553	0.000	0.000	0.000	0.000
55	R	56	SER	0	-0.042	-0.018	13.817	-0.085	-0.085	0.000	0.000	0.000	0.000
56	R	57	TYR	0	-0.055	-0.061	14.448	-0.086	-0.086	0.000	0.000	0.000	0.000
57	R	58	ILE	0	0.064	0.044	10.033	-0.061	-0.061	0.000	0.000	0.000	0.000
58	R	59	LYS	1	0.886	0.985	14.373	-0.394	-0.394	0.000	0.000	0.000	0.000
59	R	60	ARG	1	0.924	0.935	17.324	-0.533	-0.533	0.000	0.000	0.000	0.000
60	R	61	TYR	0	-0.053	-0.030	14.567	-0.092	-0.092	0.000	0.000	0.000	0.000
61	R	62	SER	0	-0.002	-0.030	15.698	-0.032	-0.032	0.000	0.000	0.000	0.000
62	R	63	GLU	-1	-0.870	-0.943	17.924	0.293	0.293	0.000	0.000	0.000	0.000
63	R	64	PHE	0	-0.047	-0.007	21.014	-0.040	-0.040	0.000	0.000	0.000	0.000
64	R	65	LEU	0	-0.059	-0.030	17.834	-0.037	-0.037	0.000	0.000	0.000	0.000
65	R	66	GLU	-1	-0.932	-0.968	21.576	0.196	0.196	0.000	0.000	0.000	0.000
66	R	67	LEU	0	0.025	0.020	16.067	-0.018	-0.018	0.000	0.000	0.000	0.000
67	R	68	SER	0	0.019	-0.006	17.804	0.000	0.000	0.000	0.000	0.000	0.000
68	R	69	PRO	0	0.022	-0.010	16.528	0.057	0.057	0.000	0.000	0.000	0.000
69	R	70	ASP	-1	-0.920	-0.952	15.472	0.338	0.338	0.000	0.000	0.000	0.000
70	R	71	GLU	-1	-0.879	-0.930	14.393	0.195	0.195	0.000	0.000	0.000	0.000
71	R	72	MET	0	-0.023	0.001	11.984	0.116	0.116	0.000	0.000	0.000	0.000
72	R	73	LEU	0	-0.055	-0.037	10.666	0.268	0.268	0.000	0.000	0.000	0.000
73	R	74	LYS	1	0.881	0.938	10.467	0.252	0.252	0.000	0.000	0.000	0.000
74	R	75	LEU	0	0.040	0.034	7.731	-0.073	-0.073	0.000	0.000	0.000	0.000
75	R	76	TYR	0	-0.067	-0.055	6.458	0.669	0.669	0.000	0.000	0.000	0.000
76	R	77	GLU	-1	-0.800	-0.904	6.085	0.848	0.848	0.000	0.000	0.000	0.000
77	R	78	GLU	-1	-0.751	-0.863	6.245	-0.688	-0.688	0.000	0.000	0.000	0.000
78	R	79	GLY	0	0.026	0.001	2.742	-0.893	-0.354	0.617	-0.569	-0.587	0.002
79	R	80	LYS	1	0.767	0.868	2.622	-6.798	-5.353	0.566	-0.704	-1.307	-0.015
80	R	81	GLU	-1	-0.940	-0.985	5.217	-1.045	-1.030	-0.001	-0.002	-0.013	0.000
81	R	82	GLU	-1	-0.759	-0.863	1.778	-20.516	-24.399	14.539	-6.527	-4.128	-0.072
82	R	83	VAL	0	-0.019	-0.006	2.445	-0.881	-0.030	0.834	-0.509	-1.175	-0.002
83	R	84	ALA	0	-0.080	-0.042	4.789	0.782	0.788	-0.001	-0.012	0.007	0.000
84	R	85	GLU	-1	-0.990	-0.981	8.288	-1.560	-1.560	0.000	0.000	0.000	0.000
85	R	86	GLU	-1	-0.978	-0.986	4.717	-2.351	-2.269	-0.001	-0.005	-0.075	0.000
86	R	87	VAL	0	-0.120	-0.062	8.174	0.371	0.371	0.000	0.000	0.000	0.000
87	R	88	GLU	-1	-1.001	-0.985	10.497	-0.318	-0.318	0.000	0.000	0.000	0.000

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