FMO DATABASE

FMODB ID: N934Q

Calculation Name: 1WP0-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WP0

Chain ID: B

ChEMBL ID:

UniProt ID: O75880

Base Structure: X-ray

Registration Date: 2023-06-21

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	161
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1674182.485333
FMO2-HF: Nuclear repulsion	1609289.018921
FMO2-HF: Total energy	-64893.466412
FMO2-MP2: Total energy	-65082.158067

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(B:137:MET)

Summations of interaction energy for fragment #1(B:137: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.
-16.543	-6.66	25.05	-9.242	-25.69	-0.059

Interaction energy analysis for fragmet #1(B:137:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.046

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].	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	B	139	PRO	0	-0.027	-0.005	3.853	-2.967	0.300	-0.032	-1.935	-1.300	0.007
4	B	140	PHE	0	0.022	0.012	5.842	0.031	0.031	0.000	0.000	0.000	0.000
5	B	141	SER	0	-0.013	-0.018	8.793	0.174	0.174	0.000	0.000	0.000	0.000
6	B	142	LEU	0	0.020	0.031	10.326	0.023	0.023	0.000	0.000	0.000	0.000
7	B	143	THR	0	-0.007	-0.010	13.728	0.050	0.050	0.000	0.000	0.000	0.000
8	B	144	THR	0	0.085	0.035	15.961	-0.007	-0.007	0.000	0.000	0.000	0.000
9	B	145	HIS	0	0.037	0.038	17.540	-0.007	-0.007	0.000	0.000	0.000	0.000
10	B	146	THR	0	-0.015	-0.023	20.432	0.028	0.028	0.000	0.000	0.000	0.000
11	B	147	GLY	0	-0.047	-0.025	21.026	0.022	0.022	0.000	0.000	0.000	0.000
12	B	148	GLU	-1	-0.925	-0.942	19.541	-0.302	-0.302	0.000	0.000	0.000	0.000
13	B	149	ARG	1	0.791	0.865	15.647	0.519	0.519	0.000	0.000	0.000	0.000
14	B	150	LYS	1	0.868	0.931	13.135	0.403	0.403	0.000	0.000	0.000	0.000
15	B	151	THR	0	-0.051	-0.024	11.146	-0.055	-0.055	0.000	0.000	0.000	0.000
16	B	152	ASP	-1	-0.789	-0.884	6.445	-1.422	-1.422	0.000	0.000	0.000	0.000
17	B	153	LYS	1	0.826	0.880	8.492	1.255	1.255	0.000	0.000	0.000	0.000
18	B	154	ASP	-1	-0.888	-0.938	10.962	-0.425	-0.425	0.000	0.000	0.000	0.000
19	B	155	TYR	0	0.020	0.004	9.530	0.041	0.041	0.000	0.000	0.000	0.000
20	B	156	LEU	0	-0.009	0.013	8.431	0.069	0.069	0.000	0.000	0.000	0.000
21	B	157	GLY	0	-0.056	-0.026	11.189	0.025	0.025	0.000	0.000	0.000	0.000
22	B	158	GLN	0	-0.073	-0.050	12.084	0.019	0.019	0.000	0.000	0.000	0.000
23	B	159	TRP	0	0.030	0.032	10.828	0.058	0.058	0.000	0.000	0.000	0.000
24	B	160	LEU	0	-0.020	-0.015	7.269	-0.130	-0.130	0.000	0.000	0.000	0.000
25	B	161	LEU	0	0.024	0.011	8.878	0.233	0.233	0.000	0.000	0.000	0.000
26	B	162	ILE	0	-0.024	-0.014	5.575	-0.115	-0.115	0.000	0.000	0.000	0.000
27	B	163	TYR	0	0.054	0.016	7.944	0.010	0.010	0.000	0.000	0.000	0.000
28	B	164	PHE	0	-0.007	-0.002	5.370	-0.119	-0.119	0.000	0.000	0.000	0.000
29	B	165	GLY	0	0.038	0.008	10.695	0.091	0.091	0.000	0.000	0.000	0.000
30	B	166	PHE	0	0.016	0.000	14.231	-0.038	-0.038	0.000	0.000	0.000	0.000
31	B	167	THR	0	-0.034	-0.056	17.722	0.038	0.038	0.000	0.000	0.000	0.000
32	B	168	HIS	0	-0.020	-0.003	20.882	0.032	0.032	0.000	0.000	0.000	0.000
33	B	169	CYS	0	-0.095	-0.012	18.972	0.021	0.021	0.000	0.000	0.000	0.000
34	B	170	PRO	0	0.023	0.009	21.066	0.005	0.005	0.000	0.000	0.000	0.000
35	B	171	ASP	-1	-0.915	-0.961	22.399	-0.080	-0.080	0.000	0.000	0.000	0.000
36	B	172	VAL	0	0.056	0.010	16.062	-0.001	-0.001	0.000	0.000	0.000	0.000
37	B	173	CYS	0	-0.079	-0.008	16.732	-0.005	-0.005	0.000	0.000	0.000	0.000
38	B	174	PRO	0	0.065	0.025	17.764	0.003	0.003	0.000	0.000	0.000	0.000
39	B	175	GLU	-1	-0.906	-0.943	19.481	-0.025	-0.025	0.000	0.000	0.000	0.000
40	B	176	GLU	-1	-0.810	-0.919	14.308	0.033	0.033	0.000	0.000	0.000	0.000
41	B	177	LEU	0	-0.001	-0.004	14.704	0.012	0.012	0.000	0.000	0.000	0.000
42	B	178	GLU	-1	-0.883	-0.929	17.158	0.009	0.009	0.000	0.000	0.000	0.000
43	B	179	LYS	1	0.750	0.872	15.006	-0.055	-0.055	0.000	0.000	0.000	0.000
44	B	180	MET	0	-0.017	-0.014	12.662	0.035	0.035	0.000	0.000	0.000	0.000
45	B	181	ILE	0	0.009	0.002	16.006	0.021	0.021	0.000	0.000	0.000	0.000
46	B	182	GLN	0	-0.053	-0.023	18.978	0.032	0.032	0.000	0.000	0.000	0.000
47	B	183	VAL	0	-0.077	-0.048	14.973	0.022	0.022	0.000	0.000	0.000	0.000
48	B	184	VAL	0	0.017	0.008	15.664	0.025	0.025	0.000	0.000	0.000	0.000
49	B	185	ASP	-1	-0.854	-0.918	18.026	0.010	0.010	0.000	0.000	0.000	0.000
50	B	186	GLU	-1	-0.914	-0.941	20.657	0.153	0.153	0.000	0.000	0.000	0.000
51	B	187	ILE	0	-0.030	-0.020	16.605	0.013	0.013	0.000	0.000	0.000	0.000
52	B	188	ASP	-1	-0.729	-0.854	19.331	0.046	0.046	0.000	0.000	0.000	0.000
53	B	189	SER	0	-0.140	-0.062	21.663	-0.006	-0.006	0.000	0.000	0.000	0.000
54	B	190	ILE	0	-0.070	-0.031	21.790	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	191	THR	0	0.054	0.011	23.087	0.012	0.012	0.000	0.000	0.000	0.000
56	B	192	THR	0	-0.072	-0.034	24.082	-0.005	-0.005	0.000	0.000	0.000	0.000
57	B	193	LEU	0	-0.084	-0.036	19.395	0.017	0.017	0.000	0.000	0.000	0.000
58	B	194	PRO	0	-0.007	0.003	16.661	-0.019	-0.019	0.000	0.000	0.000	0.000
59	B	195	ASP	-1	-0.866	-0.921	18.228	0.057	0.057	0.000	0.000	0.000	0.000
60	B	196	LEU	0	-0.033	-0.028	12.544	0.039	0.039	0.000	0.000	0.000	0.000
61	B	197	THR	0	-0.050	-0.023	13.055	-0.050	-0.050	0.000	0.000	0.000	0.000
62	B	198	PRO	0	0.007	0.013	12.572	-0.036	-0.036	0.000	0.000	0.000	0.000
63	B	199	LEU	0	-0.013	-0.013	9.570	-0.043	-0.043	0.000	0.000	0.000	0.000
64	B	200	PHE	0	0.026	0.014	11.394	-0.027	-0.027	0.000	0.000	0.000	0.000
65	B	201	ILE	0	-0.022	-0.015	7.952	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	202	SER	0	-0.034	-0.051	12.183	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	203	ILE	0	-0.035	-0.033	10.668	-0.084	-0.084	0.000	0.000	0.000	0.000
68	B	204	ASP	-1	-0.795	-0.877	14.301	-0.274	-0.274	0.000	0.000	0.000	0.000
69	B	205	PRO	0	-0.004	-0.011	16.575	0.031	0.031	0.000	0.000	0.000	0.000
70	B	206	GLU	-1	-0.860	-0.881	19.250	-0.229	-0.229	0.000	0.000	0.000	0.000
71	B	207	ARG	1	0.843	0.924	22.080	0.240	0.240	0.000	0.000	0.000	0.000
72	B	208	ASP	-1	-0.739	-0.809	18.980	-0.308	-0.308	0.000	0.000	0.000	0.000
73	B	209	THR	0	0.011	-0.014	20.523	-0.025	-0.025	0.000	0.000	0.000	0.000
74	B	210	LYS	1	0.868	0.920	21.173	0.243	0.243	0.000	0.000	0.000	0.000
75	B	211	GLU	-1	-0.817	-0.904	22.215	-0.223	-0.223	0.000	0.000	0.000	0.000
76	B	212	ALA	0	-0.005	0.015	23.472	0.012	0.012	0.000	0.000	0.000	0.000
77	B	213	ILE	0	0.051	0.020	17.749	0.013	0.013	0.000	0.000	0.000	0.000
78	B	214	ALA	0	-0.021	0.000	21.326	0.011	0.011	0.000	0.000	0.000	0.000
79	B	215	ASN	0	-0.083	-0.051	23.202	0.021	0.021	0.000	0.000	0.000	0.000
80	B	216	TYR	0	0.043	0.012	18.502	0.018	0.018	0.000	0.000	0.000	0.000
81	B	217	VAL	0	0.010	-0.009	18.405	0.010	0.010	0.000	0.000	0.000	0.000
82	B	218	LYS	1	0.923	0.963	21.082	0.133	0.133	0.000	0.000	0.000	0.000
83	B	219	GLU	-1	-0.960	-0.971	24.409	-0.085	-0.085	0.000	0.000	0.000	0.000
84	B	220	PHE	0	-0.033	0.004	20.526	0.011	0.011	0.000	0.000	0.000	0.000
85	B	221	SER	0	0.018	-0.008	20.623	0.017	0.017	0.000	0.000	0.000	0.000
86	B	222	PRO	0	-0.060	-0.032	22.167	-0.017	-0.017	0.000	0.000	0.000	0.000
87	B	223	LYS	1	0.780	0.870	19.430	-0.010	-0.010	0.000	0.000	0.000	0.000
88	B	224	LEU	0	-0.003	0.014	15.536	-0.025	-0.025	0.000	0.000	0.000	0.000
89	B	225	VAL	0	0.001	0.000	15.389	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	226	GLY	0	0.016	0.008	15.172	-0.037	-0.037	0.000	0.000	0.000	0.000
91	B	227	LEU	0	-0.042	-0.032	10.977	0.005	0.005	0.000	0.000	0.000	0.000
92	B	228	THR	0	0.018	0.001	14.516	-0.003	-0.003	0.000	0.000	0.000	0.000
93	B	229	GLY	0	0.021	0.009	15.407	-0.030	-0.030	0.000	0.000	0.000	0.000
94	B	230	THR	0	-0.059	-0.056	16.702	0.014	0.014	0.000	0.000	0.000	0.000
95	B	231	ARG	1	0.866	0.902	16.216	0.270	0.270	0.000	0.000	0.000	0.000
96	B	232	GLU	-1	-0.861	-0.909	15.654	-0.470	-0.470	0.000	0.000	0.000	0.000
97	B	233	GLU	-1	-0.782	-0.856	13.148	-0.643	-0.643	0.000	0.000	0.000	0.000
98	B	234	VAL	0	0.063	0.025	11.368	-0.159	-0.159	0.000	0.000	0.000	0.000
99	B	235	ASP	-1	-0.767	-0.830	10.646	-0.789	-0.789	0.000	0.000	0.000	0.000
100	B	236	GLN	0	-0.047	-0.024	9.025	-0.102	-0.102	0.000	0.000	0.000	0.000
101	B	237	VAL	0	0.024	0.007	6.072	-0.278	-0.278	0.000	0.000	0.000	0.000
102	B	238	ALA	0	0.048	0.032	5.618	-0.523	-0.523	0.000	0.000	0.000	0.000
103	B	239	ARG	1	0.805	0.891	6.593	0.558	0.558	0.000	0.000	0.000	0.000
104	B	240	ALA	0	-0.029	-0.006	3.839	-0.225	0.150	0.001	-0.118	-0.257	0.000
105	B	241	TYR	0	0.002	-0.008	2.179	-6.725	-3.665	11.016	-4.959	-9.116	-0.044
106	B	242	ARG	1	0.803	0.903	2.113	0.892	0.150	3.228	1.181	-3.667	0.000
107	B	243	VAL	0	0.032	0.021	4.506	0.048	0.181	-0.001	-0.006	-0.126	0.000
108	B	244	TYR	0	-0.050	-0.028	6.830	0.121	0.121	0.000	0.000	0.000	0.000
109	B	245	TYR	0	-0.025	-0.045	10.420	0.030	0.030	0.000	0.000	0.000	0.000
110	B	246	SER	0	-0.020	-0.011	13.306	0.000	0.000	0.000	0.000	0.000	0.000
111	B	247	PRO	0	-0.025	-0.003	17.011	0.016	0.016	0.000	0.000	0.000	0.000
112	B	248	GLY	0	0.046	0.028	20.009	0.015	0.015	0.000	0.000	0.000	0.000
113	B	249	PRO	0	-0.105	-0.056	22.649	-0.004	-0.004	0.000	0.000	0.000	0.000
114	B	250	LYS	1	0.860	0.936	24.854	0.208	0.208	0.000	0.000	0.000	0.000
115	B	251	ASP	-1	-0.875	-0.935	28.288	-0.113	-0.113	0.000	0.000	0.000	0.000
116	B	252	GLU	-1	-0.985	-1.007	31.308	-0.085	-0.085	0.000	0.000	0.000	0.000
117	B	253	ASP	-1	-1.002	-1.005	32.746	-0.090	-0.090	0.000	0.000	0.000	0.000
118	B	254	GLU	-1	-1.039	-1.029	29.820	-0.169	-0.169	0.000	0.000	0.000	0.000
119	B	255	ASP	-1	-0.821	-0.886	26.979	-0.167	-0.167	0.000	0.000	0.000	0.000
120	B	256	TYR	0	-0.080	-0.095	21.403	0.006	0.006	0.000	0.000	0.000	0.000
121	B	257	ILE	0	-0.008	0.014	21.299	-0.012	-0.012	0.000	0.000	0.000	0.000
122	B	258	VAL	0	-0.010	-0.010	16.060	-0.004	-0.004	0.000	0.000	0.000	0.000
123	B	259	ASP	-1	-0.904	-0.934	17.120	-0.196	-0.196	0.000	0.000	0.000	0.000
124	B	260	HIS	0	-0.012	-0.040	11.681	-0.013	-0.013	0.000	0.000	0.000	0.000
125	B	261	THR	0	-0.058	-0.018	8.727	0.035	0.035	0.000	0.000	0.000	0.000
126	B	262	ILE	0	0.000	0.011	10.070	-0.115	-0.115	0.000	0.000	0.000	0.000
127	B	263	ILE	0	-0.045	-0.019	5.298	0.127	0.127	0.000	0.000	0.000	0.000
128	B	264	MET	0	-0.014	0.005	8.690	-0.148	-0.148	0.000	0.000	0.000	0.000
129	B	265	TYR	0	0.004	-0.037	2.586	-3.336	-1.646	4.014	-1.445	-4.259	-0.015
130	B	266	LEU	0	0.003	0.018	5.874	-0.373	-0.373	0.000	0.000	0.000	0.000
131	B	267	ILE	0	-0.046	-0.022	2.568	-0.167	0.681	0.646	-0.266	-1.229	-0.001
132	B	268	GLY	0	0.080	0.033	5.990	-0.407	-0.407	0.000	0.000	0.000	0.000
133	B	269	PRO	0	0.015	0.016	8.132	-0.217	-0.217	0.000	0.000	0.000	0.000
134	B	270	ASP	-1	-0.907	-0.963	9.012	0.564	0.564	0.000	0.000	0.000	0.000
135	B	271	GLY	0	-0.023	-0.024	6.241	-0.218	-0.218	0.000	0.000	0.000	0.000
136	B	272	GLU	-1	-1.002	-0.982	4.029	0.815	0.996	0.000	-0.058	-0.123	0.000
137	B	273	PHE	0	-0.046	-0.031	2.163	-0.301	0.447	6.166	-1.494	-5.420	-0.006
138	B	274	LEU	0	0.007	0.010	3.852	-1.418	-1.095	0.012	-0.142	-0.193	0.000
139	B	275	ASP	-1	-0.806	-0.913	6.227	1.107	1.107	0.000	0.000	0.000	0.000
140	B	276	TYR	0	-0.044	-0.023	5.149	-0.041	-0.041	0.000	0.000	0.000	0.000
141	B	277	PHE	0	-0.024	-0.008	7.752	-0.085	-0.085	0.000	0.000	0.000	0.000
142	B	278	GLY	0	0.039	0.020	10.467	-0.133	-0.133	0.000	0.000	0.000	0.000
143	B	279	GLN	0	0.079	0.019	12.462	0.001	0.001	0.000	0.000	0.000	0.000
144	B	280	ASN	0	-0.080	-0.030	15.531	0.023	0.023	0.000	0.000	0.000	0.000
145	B	281	LYS	1	0.816	0.913	14.171	-0.350	-0.350	0.000	0.000	0.000	0.000
146	B	282	ARG	1	0.976	0.966	17.091	-0.230	-0.230	0.000	0.000	0.000	0.000
147	B	283	LYS	1	0.915	0.944	18.470	-0.092	-0.092	0.000	0.000	0.000	0.000
148	B	284	GLY	0	0.000	-0.004	19.204	0.016	0.016	0.000	0.000	0.000	0.000
149	B	285	GLU	-1	-0.861	-0.911	18.191	0.300	0.300	0.000	0.000	0.000	0.000
150	B	286	ILE	0	0.036	0.020	13.330	0.046	0.046	0.000	0.000	0.000	0.000
151	B	287	ALA	0	0.057	0.036	15.508	0.057	0.057	0.000	0.000	0.000	0.000
152	B	288	ALA	0	-0.004	-0.007	17.628	0.019	0.019	0.000	0.000	0.000	0.000
153	B	289	SER	0	-0.032	-0.010	13.252	-0.012	-0.012	0.000	0.000	0.000	0.000
154	B	290	ILE	0	0.044	0.007	12.064	0.088	0.088	0.000	0.000	0.000	0.000
155	B	291	ALA	0	0.012	0.016	14.296	0.003	0.003	0.000	0.000	0.000	0.000
156	B	292	THR	0	-0.113	-0.057	16.366	-0.051	-0.051	0.000	0.000	0.000	0.000
157	B	293	HIS	0	-0.027	-0.021	11.151	-0.067	-0.067	0.000	0.000	0.000	0.000
158	B	294	MET	0	0.011	0.009	14.381	-0.032	-0.032	0.000	0.000	0.000	0.000
159	B	295	ARG	1	0.943	0.978	16.252	-0.389	-0.389	0.000	0.000	0.000	0.000
160	B	296	PRO	0	-0.135	-0.054	16.686	-0.049	-0.049	0.000	0.000	0.000	0.000
161	B	297	TYR	0	0.004	0.015	12.961	-0.078	-0.078	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:137:MET)