FMO DATABASE

FMODB ID: Z2Q1N

Calculation Name: 1WWP-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WWP

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SKK7

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	119
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1027896.476923
FMO2-HF: Nuclear repulsion	980270.384994
FMO2-HF: Total energy	-47626.091929
FMO2-MP2: Total energy	-47766.611698

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(A:1:MET )

Summations of interaction energy for fragment #1(A:1:MET )

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.
-1.692	2.233	0.107	-1.349	-2.68	-0.005

Interaction energy analysis for fragmet #1(A:1:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : -0.007

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	A	3	GLU	-1	-0.829	-0.906	3.223	-6.606	-4.201	0.038	-1.041	-1.402	-0.005
4	A	4	LYS	1	0.959	0.979	3.912	2.587	2.970	0.002	-0.055	-0.329	0.000
5	A	5	ALA	0	-0.014	-0.004	3.477	0.681	1.063	0.008	-0.100	-0.289	0.000
6	A	6	LEU	0	0.044	0.037	5.226	0.667	0.788	0.000	-0.008	-0.112	0.000
7	A	7	ALA	0	-0.039	-0.023	8.132	0.376	0.376	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.035	-0.018	8.281	0.236	0.236	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.003	0.012	9.856	0.184	0.184	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.898	0.957	11.671	0.969	0.969	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.958	-0.967	12.926	-0.693	-0.693	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.004	-0.021	14.425	0.059	0.059	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.013	-0.017	15.407	0.053	0.053	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.076	-0.036	16.281	0.042	0.042	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.014	0.016	19.901	0.013	0.013	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.949	-0.982	22.198	-0.133	-0.133	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.964	-0.984	25.721	-0.114	-0.114	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.068	-0.003	22.055	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.019	-0.030	23.225	0.021	0.021	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.011	-0.043	22.955	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.044	0.032	19.651	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.813	-0.881	18.734	-0.247	-0.247	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.904	0.960	17.950	0.094	0.094	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.870	-0.932	18.094	-0.115	-0.115	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.045	-0.022	14.784	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.006	-0.012	13.467	-0.058	-0.058	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.006	-0.005	13.995	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.056	0.038	9.866	0.087	0.087	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.868	0.917	9.225	0.660	0.660	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.005	0.007	9.366	-0.045	-0.045	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.826	-0.880	10.744	0.183	0.183	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.023	-0.021	5.322	0.218	0.218	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.031	-0.025	6.028	0.174	0.174	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.016	0.003	7.229	0.322	0.322	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.871	-0.936	7.603	1.106	1.106	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.021	-0.009	3.005	-0.019	0.508	0.059	-0.139	-0.447	0.000
37	A	37	PHE	0	0.024	0.006	4.789	0.654	0.761	0.000	-0.006	-0.101	0.000
38	A	38	TRP	0	-0.025	-0.018	7.419	0.138	0.138	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.899	0.968	6.000	-1.766	-1.766	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.033	0.025	5.023	-0.054	-0.054	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.019	0.003	6.987	-0.545	-0.545	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.074	-0.053	10.435	0.037	0.037	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.018	-0.007	8.697	-0.159	-0.159	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.058	0.031	9.932	-0.174	-0.174	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.003	-0.014	11.509	-0.133	-0.133	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.937	0.982	13.915	-0.789	-0.789	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-1.007	-1.020	10.743	0.695	0.695	0.000	0.000	0.000	0.000
48	A	48	LYN	0	-0.032	-0.011	12.203	-0.101	-0.101	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.933	-0.959	16.227	0.191	0.191	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.032	0.010	18.126	-0.032	-0.032	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.056	-0.028	18.614	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.897	-0.961	17.679	0.614	0.614	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.012	0.005	16.786	-0.054	-0.054	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.024	-0.005	15.957	0.095	0.095	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.002	-0.011	15.652	0.071	0.071	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.099	0.042	13.377	-0.028	-0.028	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.943	0.960	15.052	-0.269	-0.269	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.045	-0.014	18.473	-0.042	-0.042	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.063	0.036	12.908	-0.036	-0.036	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.012	0.019	15.235	-0.043	-0.043	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.851	0.923	17.266	-0.303	-0.303	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.077	0.043	18.238	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.036	0.012	15.454	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.871	0.936	17.309	-0.216	-0.216	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-1.001	-0.988	20.477	0.215	0.215	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.031	0.023	17.678	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.029	-0.005	20.665	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.039	-0.021	13.425	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.071	-0.028	15.026	-0.025	-0.025	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.966	0.972	18.398	-0.025	-0.025	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.825	-0.934	21.435	0.107	0.107	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.969	-0.986	23.498	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.736	-0.824	18.118	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.012	0.004	19.242	0.020	0.020	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.912	0.948	20.249	-0.100	-0.100	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.057	0.042	18.609	0.010	0.010	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.025	0.007	16.377	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.093	-0.067	17.542	0.033	0.033	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.029	0.029	19.959	0.009	0.009	0.000	0.000	0.000	0.000
80	A	80	MET	0	-0.018	0.009	13.261	-0.027	-0.027	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.037	-0.025	15.927	0.036	0.036	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.878	-0.937	17.405	0.183	0.183	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.773	-0.842	18.776	0.031	0.031	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.814	0.912	12.175	-0.381	-0.381	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.113	-0.075	16.907	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.014	-0.014	19.564	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.043	-0.058	15.590	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.000	0.017	18.437	-0.026	-0.026	0.000	0.000	0.000	0.000
89	A	89	HIS	0	-0.005	-0.003	19.610	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.087	-0.048	19.608	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.043	0.040	22.369	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.000	-0.013	24.540	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.861	-0.940	25.927	-0.068	-0.068	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.026	-0.010	26.652	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.033	0.018	22.985	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.092	0.053	22.038	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.937	0.969	22.336	0.068	0.068	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.079	-0.047	24.573	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.004	-0.010	18.592	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.023	0.001	19.020	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.919	0.955	20.905	0.036	0.036	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.899	0.960	20.515	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.017	0.012	15.713	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.013	0.017	16.859	-0.036	-0.036	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.879	-0.949	18.106	-0.138	-0.138	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.058	-0.065	14.951	0.006	0.006	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.013	0.004	13.392	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.962	0.977	13.310	0.184	0.184	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.006	0.008	14.584	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	110	MET	0	-0.008	-0.006	9.924	0.052	0.052	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.904	-0.970	10.189	-0.657	-0.657	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.035	-0.031	11.173	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.028	-0.009	11.219	0.021	0.021	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.008	-0.007	5.734	0.082	0.082	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.044	-0.012	8.724	-0.059	-0.059	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.817	0.860	11.023	0.041	0.041	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.016	0.009	7.890	0.055	0.055	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.856	0.946	10.071	0.573	0.573	0.000	0.000	0.000	0.000
119	A	119	ARG	0	0.039	0.023	11.016	-0.068	-0.068	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET )