FMO DATABASE

FMODB ID: JMZZ9

Calculation Name: 2WP7-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WP7

Chain ID: A

ChEMBL ID:

UniProt ID: Q9CQT7

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	160
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1490536.34199
FMO2-HF: Nuclear repulsion	1430160.903867
FMO2-HF: Total energy	-60375.438123
FMO2-MP2: Total energy	-60553.89169

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:3:ACE )

Summations of interaction energy for fragment #1(A:3: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.
-0.146	0.431	0	-0.243	-0.335	0

Interaction energy analysis for fragmet #1(A:3:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.018

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

Sort

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].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].
3	A	5	ASN	0	-0.001	-0.010	3.866	0.644	1.221	-0.243	-0.335
4	A	6	LEU	0	-0.008	0.003	5.986	0.419	0.419	0.000	0.000
5	A	7	TYR	0	-0.030	-0.025	8.434	0.107	0.107	0.000	0.000
6	A	8	PRO	0	0.003	0.006	12.189	0.041	0.041	0.000	0.000
7	A	9	VAL	0	0.028	0.013	14.743	-0.002	-0.002	0.000	0.000
8	A	10	LYS	1	0.804	0.890	17.655	0.161	0.161	0.000	0.000
9	A	11	LEU	0	0.028	0.022	21.065	-0.005	-0.005	0.000	0.000
10	A	12	TYR	0	-0.047	-0.023	24.097	0.009	0.009	0.000	0.000
11	A	13	VAL	0	0.010	-0.005	27.262	0.002	0.002	0.000	0.000
12	A	14	TYR	0	-0.027	-0.051	30.247	0.005	0.005	0.000	0.000
13	A	15	ASP	-1	-0.745	-0.841	33.872	-0.038	-0.038	0.000	0.000
14	A	16	LEU	0	0.009	-0.004	37.173	0.002	0.002	0.000	0.000
15	A	17	SER	0	-0.091	-0.060	39.426	0.003	0.003	0.000	0.000
16	A	18	LYS	1	0.922	0.953	37.368	0.050	0.050	0.000	0.000
17	A	19	GLY	0	-0.034	-0.024	41.186	0.002	0.002	0.000	0.000
18	A	20	LEU	0	-0.041	-0.038	42.659	0.003	0.003	0.000	0.000
19	A	21	ALA	0	0.039	0.013	42.637	0.002	0.002	0.000	0.000
20	A	22	ARG	1	0.991	1.015	41.123	0.029	0.029	0.000	0.000
21	A	23	ARG	1	0.917	0.961	44.296	0.023	0.023	0.000	0.000
22	A	24	LEU	0	0.023	0.001	48.002	0.001	0.001	0.000	0.000
23	A	25	SER	0	0.090	0.061	45.707	0.000	0.000	0.000	0.000
24	A	26	PRO	0	-0.038	-0.020	47.842	0.001	0.001	0.000	0.000
25	A	27	ILE	0	-0.033	-0.009	50.259	0.001	0.001	0.000	0.000
26	A	28	MET	0	-0.065	-0.013	50.201	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.012	-0.016	46.209	0.000	0.000	0.000	0.000
28	A	30	GLY	0	-0.017	0.017	50.310	0.001	0.001	0.000	0.000
29	A	31	LYS	1	0.873	0.927	45.098	0.024	0.024	0.000	0.000
30	A	32	GLN	0	-0.092	-0.063	43.841	0.001	0.001	0.000	0.000
31	A	33	LEU	0	0.027	0.025	41.617	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.888	-0.974	38.463	-0.024	-0.024	0.000	0.000
33	A	35	GLY	0	-0.033	-0.014	38.755	-0.001	-0.001	0.000	0.000
34	A	36	ILE	0	-0.050	-0.019	39.326	0.000	0.000	0.000	0.000
35	A	37	TRP	0	0.017	-0.006	33.738	-0.003	-0.003	0.000	0.000
36	A	38	HIS	0	0.062	0.031	32.834	-0.001	-0.001	0.000	0.000
37	A	39	THR	0	-0.040	-0.062	28.621	-0.002	-0.002	0.000	0.000
38	A	40	SER	0	-0.022	-0.033	27.894	-0.001	-0.001	0.000	0.000
39	A	41	ILE	0	0.028	0.018	21.565	0.000	0.000	0.000	0.000
40	A	42	VAL	0	-0.018	-0.005	21.388	-0.002	-0.002	0.000	0.000
41	A	43	VAL	0	0.004	-0.006	16.739	-0.015	-0.015	0.000	0.000
42	A	44	HIS	1	0.815	0.909	13.967	0.433	0.433	0.000	0.000
43	A	45	LYS	1	0.896	0.945	17.964	0.228	0.228	0.000	0.000
44	A	46	ASP	-1	-0.822	-0.881	21.076	-0.161	-0.161	0.000	0.000
45	A	47	GLU	-1	-0.773	-0.845	23.160	-0.109	-0.109	0.000	0.000
46	A	48	PHE	0	0.025	0.004	22.104	0.006	0.006	0.000	0.000
47	A	49	PHE	0	-0.007	-0.027	26.713	0.004	0.004	0.000	0.000
48	A	50	PHE	0	-0.020	0.010	29.691	-0.002	-0.002	0.000	0.000
49	A	51	GLY	0	0.055	0.013	32.338	0.004	0.004	0.000	0.000
50	A	52	SER	0	-0.001	0.014	36.069	-0.002	-0.002	0.000	0.000
51	A	53	SER	0	-0.057	-0.036	37.124	0.002	0.002	0.000	0.000
52	A	54	GLY	0	0.013	0.006	35.112	-0.002	-0.002	0.000	0.000
53	A	55	ILE	0	-0.012	-0.004	28.152	0.000	0.000	0.000	0.000
54	A	56	SER	0	-0.053	-0.022	30.992	0.003	0.003	0.000	0.000
55	A	57	SER	0	-0.011	0.002	27.107	-0.008	-0.008	0.000	0.000
56	A	58	CYS	0	-0.003	-0.010	28.284	0.011	0.011	0.000	0.000
57	A	59	THR	0	0.057	0.036	27.299	-0.007	-0.007	0.000	0.000
58	A	60	PRO	0	-0.013	-0.023	24.326	0.008	0.008	0.000	0.000
59	A	61	GLY	0	-0.030	-0.013	27.389	0.005	0.005	0.000	0.000
60	A	62	GLY	0	-0.045	-0.007	30.645	0.007	0.007	0.000	0.000
61	A	63	THR	0	0.024	0.022	32.483	0.004	0.004	0.000	0.000
62	A	64	LEU	0	-0.027	-0.021	34.929	0.003	0.003	0.000	0.000
63	A	65	LEU	0	-0.054	-0.031	34.737	0.004	0.004	0.000	0.000
64	A	66	GLY	0	-0.019	0.012	35.745	0.003	0.003	0.000	0.000
65	A	67	PRO	0	-0.012	-0.025	32.228	-0.004	-0.004	0.000	0.000
66	A	68	PRO	0	-0.016	0.006	28.549	0.004	0.004	0.000	0.000
67	A	69	ASP	-1	-0.851	-0.919	31.760	-0.047	-0.047	0.000	0.000
68	A	70	SER	0	-0.051	-0.031	29.312	0.003	0.003	0.000	0.000
69	A	71	VAL	0	0.011	0.018	23.604	-0.007	-0.007	0.000	0.000
70	A	72	VAL	0	0.006	0.000	23.622	0.006	0.006	0.000	0.000
71	A	73	ASP	-1	-0.894	-0.939	17.960	-0.144	-0.144	0.000	0.000
72	A	74	VAL	0	0.004	0.020	18.913	0.014	0.014	0.000	0.000
73	A	75	GLY	0	0.041	0.008	15.887	0.019	0.019	0.000	0.000
74	A	76	ASN	0	-0.039	-0.013	10.807	-0.022	-0.022	0.000	0.000
75	A	77	THR	0	0.008	-0.006	12.488	0.014	0.014	0.000	0.000
76	A	78	GLU	-1	-0.906	-0.967	7.776	-0.995	-0.995	0.000	0.000
77	A	79	VAL	0	-0.023	0.009	10.476	-0.055	-0.055	0.000	0.000
78	A	80	THR	0	0.036	0.003	12.040	0.017	0.017	0.000	0.000
79	A	81	GLU	-1	-0.868	-0.960	14.277	-0.231	-0.231	0.000	0.000
80	A	82	GLU	-1	-0.932	-0.972	17.287	-0.285	-0.285	0.000	0.000
81	A	83	ILE	0	0.051	0.038	14.678	0.019	0.019	0.000	0.000
82	A	84	PHE	0	-0.033	-0.023	18.168	0.030	0.030	0.000	0.000
83	A	85	LEU	0	0.022	0.007	19.680	0.032	0.032	0.000	0.000
84	A	86	GLU	-1	-0.927	-0.953	21.688	-0.208	-0.208	0.000	0.000
85	A	87	TYR	0	-0.018	-0.013	21.266	0.019	0.019	0.000	0.000
86	A	88	LEU	0	-0.013	-0.019	23.200	0.021	0.021	0.000	0.000
87	A	89	SER	0	0.003	0.010	25.597	0.016	0.016	0.000	0.000
88	A	90	SER	0	-0.016	-0.003	26.261	0.016	0.016	0.000	0.000
89	A	91	LEU	0	-0.017	-0.002	25.811	0.012	0.012	0.000	0.000
90	A	92	GLY	0	-0.010	0.001	29.033	0.010	0.010	0.000	0.000
91	A	93	GLU	-1	-0.954	-0.977	31.331	-0.096	-0.096	0.000	0.000
92	A	94	SER	0	-0.087	-0.059	30.774	0.007	0.007	0.000	0.000
93	A	95	LEU	0	0.000	-0.006	31.162	0.007	0.007	0.000	0.000
94	A	96	PHE	0	0.006	0.013	29.787	0.002	0.002	0.000	0.000
95	A	97	ARG	1	0.955	0.996	33.346	0.068	0.068	0.000	0.000
96	A	98	GLY	0	0.024	-0.007	36.060	0.001	0.001	0.000	0.000
97	A	99	GLU	-1	-1.005	-1.015	38.188	-0.058	-0.058	0.000	0.000
98	A	100	ALA	0	0.040	0.045	36.839	0.003	0.003	0.000	0.000
99	A	101	TYR	0	-0.043	-0.011	36.667	0.000	0.000	0.000	0.000
100	A	102	ASN	0	0.037	0.010	38.471	0.004	0.004	0.000	0.000
101	A	103	LEU	0	-0.016	-0.013	38.996	-0.002	-0.002	0.000	0.000
102	A	104	PHE	0	-0.061	-0.042	39.488	0.000	0.000	0.000	0.000
103	A	105	GLU	-1	-0.958	-0.987	37.954	-0.042	-0.042	0.000	0.000
104	A	106	HIS	0	-0.029	-0.011	34.141	0.000	0.000	0.000	0.000
105	A	107	ASN	0	0.037	0.019	34.518	-0.005	-0.005	0.000	0.000
106	A	108	CYS	0	0.020	0.011	32.435	-0.003	-0.003	0.000	0.000
107	A	109	ASN	0	-0.010	0.000	30.588	-0.011	-0.011	0.000	0.000
108	A	110	THR	0	0.035	0.038	29.944	-0.003	-0.003	0.000	0.000
109	A	111	PHE	0	0.036	0.027	26.480	-0.005	-0.005	0.000	0.000
110	A	112	SER	0	0.015	-0.002	26.112	-0.012	-0.012	0.000	0.000
111	A	113	ASN	0	0.018	0.019	24.959	-0.012	-0.012	0.000	0.000
112	A	114	GLU	-1	-0.895	-0.950	24.884	-0.096	-0.096	0.000	0.000
113	A	115	VAL	0	0.013	0.013	21.910	-0.014	-0.014	0.000	0.000
114	A	116	ALA	0	-0.012	-0.011	20.785	-0.023	-0.023	0.000	0.000
115	A	117	GLN	0	-0.021	-0.014	19.818	-0.009	-0.009	0.000	0.000
116	A	118	PHE	0	-0.026	0.009	18.971	-0.009	-0.009	0.000	0.000
117	A	119	LEU	0	-0.026	-0.003	16.637	-0.030	-0.030	0.000	0.000
118	A	120	THR	0	-0.031	-0.027	15.199	-0.034	-0.034	0.000	0.000
119	A	121	GLY	0	0.007	0.016	16.534	0.019	0.019	0.000	0.000
120	A	122	ARG	1	0.805	0.897	15.650	0.117	0.117	0.000	0.000
121	A	123	LYS	1	0.992	1.010	21.014	0.038	0.038	0.000	0.000
122	A	124	ILE	0	-0.020	-0.016	24.386	0.002	0.002	0.000	0.000
123	A	125	PRO	0	-0.025	-0.035	26.102	0.006	0.006	0.000	0.000
124	A	126	SER	0	0.067	0.030	28.900	-0.002	-0.002	0.000	0.000
125	A	127	TYR	0	0.006	0.015	30.449	-0.001	-0.001	0.000	0.000
126	A	128	ILE	0	-0.046	-0.010	29.603	0.000	0.000	0.000	0.000
127	A	129	THR	0	-0.006	-0.025	30.513	0.000	0.000	0.000	0.000
128	A	130	ASP	-1	-0.869	-0.928	33.530	-0.037	-0.037	0.000	0.000
129	A	131	LEU	0	0.014	0.032	36.569	0.003	0.003	0.000	0.000
130	A	132	PRO	0	0.027	0.007	37.433	0.003	0.003	0.000	0.000
131	A	133	SER	0	-0.006	-0.010	39.767	0.003	0.003	0.000	0.000
132	A	134	GLU	-1	-0.924	-0.967	38.944	-0.028	-0.028	0.000	0.000
133	A	135	VAL	0	-0.007	-0.006	42.865	0.003	0.003	0.000	0.000
134	A	136	LEU	0	0.033	0.028	43.504	0.002	0.002	0.000	0.000
135	A	137	SER	0	-0.090	-0.006	45.114	0.002	0.002	0.000	0.000
136	A	138	THR	0	-0.018	-0.032	47.513	0.002	0.002	0.000	0.000
137	A	139	PRO	0	0.035	0.002	50.224	-0.001	-0.001	0.000	0.000
138	A	140	PHE	0	0.038	0.025	48.429	0.000	0.000	0.000	0.000
139	A	141	GLY	0	0.040	0.015	48.722	-0.001	-0.001	0.000	0.000
140	A	142	GLN	0	-0.091	-0.072	49.112	-0.001	-0.001	0.000	0.000
141	A	143	ALA	0	-0.035	-0.008	51.922	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.021	-0.014	50.650	0.000	0.000	0.000	0.000
143	A	145	ARG	1	0.985	1.025	47.024	0.028	0.028	0.000	0.000
144	A	146	PRO	0	0.033	0.006	49.215	-0.002	-0.002	0.000	0.000
145	A	147	PHE	0	0.005	0.005	50.256	-0.001	-0.001	0.000	0.000
146	A	148	LEU	0	0.008	-0.013	46.013	-0.002	-0.002	0.000	0.000
147	A	149	ASP	-1	-0.851	-0.937	45.499	-0.039	-0.039	0.000	0.000
148	A	150	SER	0	-0.102	-0.047	46.264	-0.001	-0.001	0.000	0.000
149	A	151	ILE	0	-0.101	-0.038	43.328	-0.001	-0.001	0.000	0.000
150	A	152	GLN	0	0.005	0.001	41.978	-0.004	-0.004	0.000	0.000
151	A	153	ILE	0	-0.020	-0.015	38.142	0.002	0.002	0.000	0.000
152	A	154	GLN	0	0.055	0.028	35.495	-0.003	-0.003	0.000	0.000
153	A	155	PRO	0	-0.030	-0.003	35.609	0.003	0.003	0.000	0.000
154	A	156	PRO	0	-0.001	-0.003	36.843	-0.004	-0.004	0.000	0.000
155	A	157	GLY	0	0.045	0.000	36.142	0.000	0.000	0.000	0.000
156	A	158	GLY	0	0.002	0.023	33.187	-0.004	-0.004	0.000	0.000
157	A	159	ASN	0	-0.070	-0.038	31.455	0.001	0.001	0.000	0.000
158	A	160	SER	0	0.026	0.000	31.964	-0.004	-0.004	0.000	0.000
159	A	161	VAL	0	0.016	0.025	26.929	-0.004	-0.004	0.000	0.000
160	A	162	NME	0	-0.003	0.004	28.901	0.007	0.007	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE )