FMO DATABASE

FMODB ID: 85JLY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1674291.519983
FMO2-HF: Nuclear repulsion	1609399.254061
FMO2-HF: Total energy	-64892.265922
FMO2-MP2: Total energy	-65081.010798

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.
-15.28	-10.433	35.057	-11.112	-28.791	-0.076

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 : -0.010 / q_NPA : 0.036

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	-0.030	-0.001	3.834	-3.120	0.246	-0.036	-1.966	-1.363	0.007
4	B	140	PHE	0	0.019	0.007	5.984	0.089	0.089	0.000	0.000	0.000	0.000
5	B	141	SER	0	0.023	0.004	8.824	0.161	0.161	0.000	0.000	0.000	0.000
6	B	142	LEU	0	0.004	0.010	10.084	0.036	0.036	0.000	0.000	0.000	0.000
7	B	143	THR	0	-0.054	-0.029	13.756	0.059	0.059	0.000	0.000	0.000	0.000
8	B	144	THR	0	0.081	0.032	16.047	0.002	0.002	0.000	0.000	0.000	0.000
9	B	145	HIS	0	0.057	0.051	17.571	-0.009	-0.009	0.000	0.000	0.000	0.000
10	B	146	THR	0	0.007	-0.010	20.457	0.030	0.030	0.000	0.000	0.000	0.000
11	B	147	GLY	0	-0.063	-0.049	21.062	0.021	0.021	0.000	0.000	0.000	0.000
12	B	148	GLU	-1	-1.002	-0.978	19.106	-0.290	-0.290	0.000	0.000	0.000	0.000
13	B	149	ARG	1	0.831	0.888	15.628	0.527	0.527	0.000	0.000	0.000	0.000
14	B	150	LYS	1	0.922	0.968	13.092	0.440	0.440	0.000	0.000	0.000	0.000
15	B	151	THR	0	-0.032	0.001	10.949	-0.061	-0.061	0.000	0.000	0.000	0.000
16	B	152	ASP	-1	-0.788	-0.907	6.431	-1.528	-1.528	0.000	0.000	0.000	0.000
17	B	153	LYS	1	0.865	0.912	8.385	1.236	1.236	0.000	0.000	0.000	0.000
18	B	154	ASP	-1	-0.910	-0.954	10.872	-0.441	-0.441	0.000	0.000	0.000	0.000
19	B	155	TYR	0	0.000	-0.003	9.483	0.097	0.097	0.000	0.000	0.000	0.000
20	B	156	LEU	0	-0.004	0.016	8.810	0.072	0.072	0.000	0.000	0.000	0.000
21	B	157	GLY	0	-0.062	-0.029	11.157	0.032	0.032	0.000	0.000	0.000	0.000
22	B	158	GLN	0	-0.055	-0.046	12.089	0.023	0.023	0.000	0.000	0.000	0.000
23	B	159	TRP	0	0.018	0.032	10.842	0.051	0.051	0.000	0.000	0.000	0.000
24	B	160	LEU	0	-0.020	-0.018	7.393	-0.120	-0.120	0.000	0.000	0.000	0.000
25	B	161	LEU	0	0.029	0.016	8.988	0.235	0.235	0.000	0.000	0.000	0.000
26	B	162	ILE	0	-0.011	-0.008	5.492	-0.125	-0.125	0.000	0.000	0.000	0.000
27	B	163	TYR	0	0.037	0.005	8.060	0.019	0.019	0.000	0.000	0.000	0.000
28	B	164	PHE	0	-0.011	-0.004	5.635	-0.123	-0.123	0.000	0.000	0.000	0.000
29	B	165	GLY	0	0.044	0.016	10.790	0.089	0.089	0.000	0.000	0.000	0.000
30	B	166	PHE	0	0.000	-0.006	14.340	-0.040	-0.040	0.000	0.000	0.000	0.000
31	B	167	THR	0	0.002	-0.021	17.810	0.038	0.038	0.000	0.000	0.000	0.000
32	B	168	HIS	0	-0.013	0.004	20.965	0.031	0.031	0.000	0.000	0.000	0.000
33	B	169	CYS	0	-0.101	-0.023	19.082	0.022	0.022	0.000	0.000	0.000	0.000
34	B	170	PRO	0	0.011	0.003	21.189	0.004	0.004	0.000	0.000	0.000	0.000
35	B	171	ASP	-1	-0.910	-0.951	22.535	-0.059	-0.059	0.000	0.000	0.000	0.000
36	B	172	VAL	0	0.062	0.010	16.160	-0.002	-0.002	0.000	0.000	0.000	0.000
37	B	173	CYS	0	-0.050	-0.003	16.878	-0.003	-0.003	0.000	0.000	0.000	0.000
38	B	174	PRO	0	0.037	0.010	17.935	0.003	0.003	0.000	0.000	0.000	0.000
39	B	175	GLU	-1	-0.886	-0.934	19.612	-0.004	-0.004	0.000	0.000	0.000	0.000
40	B	176	GLU	-1	-0.880	-0.969	14.646	0.053	0.053	0.000	0.000	0.000	0.000
41	B	177	LEU	0	0.007	-0.002	15.002	0.012	0.012	0.000	0.000	0.000	0.000
42	B	178	GLU	-1	-0.921	-0.947	17.266	0.005	0.005	0.000	0.000	0.000	0.000
43	B	179	LYS	1	0.775	0.896	15.553	-0.092	-0.092	0.000	0.000	0.000	0.000
44	B	180	MET	0	-0.022	-0.019	12.799	0.038	0.038	0.000	0.000	0.000	0.000
45	B	181	ILE	0	0.002	0.000	16.119	0.019	0.019	0.000	0.000	0.000	0.000
46	B	182	GLN	0	0.010	0.017	19.110	0.012	0.012	0.000	0.000	0.000	0.000
47	B	183	VAL	0	-0.112	-0.068	15.391	0.022	0.022	0.000	0.000	0.000	0.000
48	B	184	VAL	0	0.030	0.015	15.794	0.023	0.023	0.000	0.000	0.000	0.000
49	B	185	ASP	-1	-0.883	-0.942	18.163	0.012	0.012	0.000	0.000	0.000	0.000
50	B	186	GLU	-1	-1.010	-1.013	20.716	0.145	0.145	0.000	0.000	0.000	0.000
51	B	187	ILE	0	-0.051	-0.020	16.655	0.016	0.016	0.000	0.000	0.000	0.000
52	B	188	ASP	-1	-0.715	-0.854	19.510	0.042	0.042	0.000	0.000	0.000	0.000
53	B	189	SER	0	-0.137	-0.063	21.770	-0.007	-0.007	0.000	0.000	0.000	0.000
54	B	190	ILE	0	-0.068	-0.026	21.851	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	191	THR	0	0.062	0.013	23.184	0.011	0.011	0.000	0.000	0.000	0.000
56	B	192	THR	0	-0.081	-0.041	23.957	-0.005	-0.005	0.000	0.000	0.000	0.000
57	B	193	LEU	0	-0.080	-0.038	18.963	0.017	0.017	0.000	0.000	0.000	0.000
58	B	194	PRO	0	-0.013	0.004	16.854	-0.019	-0.019	0.000	0.000	0.000	0.000
59	B	195	ASP	-1	-0.852	-0.919	18.341	0.048	0.048	0.000	0.000	0.000	0.000
60	B	196	LEU	0	-0.024	-0.026	12.295	0.036	0.036	0.000	0.000	0.000	0.000
61	B	197	THR	0	-0.051	-0.021	13.120	-0.049	-0.049	0.000	0.000	0.000	0.000
62	B	198	PRO	0	-0.012	0.005	12.692	-0.032	-0.032	0.000	0.000	0.000	0.000
63	B	199	LEU	0	0.003	-0.009	9.758	-0.050	-0.050	0.000	0.000	0.000	0.000
64	B	200	PHE	0	0.034	0.018	11.536	-0.021	-0.021	0.000	0.000	0.000	0.000
65	B	201	ILE	0	-0.023	-0.013	8.011	-0.010	-0.010	0.000	0.000	0.000	0.000
66	B	202	SER	0	-0.036	-0.044	12.195	0.009	0.009	0.000	0.000	0.000	0.000
67	B	203	ILE	0	-0.035	-0.029	10.483	-0.085	-0.085	0.000	0.000	0.000	0.000
68	B	204	ASP	-1	-0.799	-0.907	14.317	-0.256	-0.256	0.000	0.000	0.000	0.000
69	B	205	PRO	0	-0.026	-0.013	16.623	0.027	0.027	0.000	0.000	0.000	0.000
70	B	206	GLU	-1	-1.010	-1.001	19.274	-0.207	-0.207	0.000	0.000	0.000	0.000
71	B	207	ARG	1	0.862	0.943	21.879	0.225	0.225	0.000	0.000	0.000	0.000
72	B	208	ASP	-1	-0.742	-0.849	19.355	-0.289	-0.289	0.000	0.000	0.000	0.000
73	B	209	THR	0	0.048	0.021	20.529	-0.028	-0.028	0.000	0.000	0.000	0.000
74	B	210	LYS	1	0.922	0.963	21.191	0.264	0.264	0.000	0.000	0.000	0.000
75	B	211	GLU	-1	-0.915	-0.972	22.233	-0.216	-0.216	0.000	0.000	0.000	0.000
76	B	212	ALA	0	-0.005	0.011	23.437	0.012	0.012	0.000	0.000	0.000	0.000
77	B	213	ILE	0	0.047	0.022	17.689	0.013	0.013	0.000	0.000	0.000	0.000
78	B	214	ALA	0	-0.029	-0.013	21.337	0.011	0.011	0.000	0.000	0.000	0.000
79	B	215	ASN	0	-0.063	-0.036	23.221	0.016	0.016	0.000	0.000	0.000	0.000
80	B	216	TYR	0	0.033	0.017	18.887	0.018	0.018	0.000	0.000	0.000	0.000
81	B	217	VAL	0	0.026	-0.009	18.596	0.012	0.012	0.000	0.000	0.000	0.000
82	B	218	LYS	1	0.924	0.961	21.216	0.134	0.134	0.000	0.000	0.000	0.000
83	B	219	GLU	-1	-0.968	-0.976	24.537	-0.078	-0.078	0.000	0.000	0.000	0.000
84	B	220	PHE	0	-0.037	0.006	20.711	0.011	0.011	0.000	0.000	0.000	0.000
85	B	221	SER	0	0.010	-0.018	20.806	0.016	0.016	0.000	0.000	0.000	0.000
86	B	222	PRO	0	-0.058	-0.028	22.317	-0.017	-0.017	0.000	0.000	0.000	0.000
87	B	223	LYS	1	0.819	0.907	19.681	-0.006	-0.006	0.000	0.000	0.000	0.000
88	B	224	LEU	0	-0.011	0.019	15.679	-0.026	-0.026	0.000	0.000	0.000	0.000
89	B	225	VAL	0	-0.005	-0.002	15.407	-0.003	-0.003	0.000	0.000	0.000	0.000
90	B	226	GLY	0	0.017	0.003	15.194	-0.034	-0.034	0.000	0.000	0.000	0.000
91	B	227	LEU	0	-0.049	-0.033	11.087	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	228	THR	0	0.047	0.011	14.530	-0.002	-0.002	0.000	0.000	0.000	0.000
93	B	229	GLY	0	0.013	0.008	15.428	-0.035	-0.035	0.000	0.000	0.000	0.000
94	B	230	THR	0	-0.010	-0.006	16.717	0.016	0.016	0.000	0.000	0.000	0.000
95	B	231	ARG	1	0.957	0.963	16.220	0.270	0.270	0.000	0.000	0.000	0.000
96	B	232	GLU	-1	-0.913	-0.951	15.647	-0.454	-0.454	0.000	0.000	0.000	0.000
97	B	233	GLU	-1	-0.818	-0.884	13.135	-0.652	-0.652	0.000	0.000	0.000	0.000
98	B	234	VAL	0	0.067	0.028	11.368	-0.162	-0.162	0.000	0.000	0.000	0.000
99	B	235	ASP	-1	-0.843	-0.908	10.650	-0.752	-0.752	0.000	0.000	0.000	0.000
100	B	236	GLN	0	-0.035	-0.020	8.889	-0.068	-0.068	0.000	0.000	0.000	0.000
101	B	237	VAL	0	0.013	0.002	6.143	-0.292	-0.292	0.000	0.000	0.000	0.000
102	B	238	ALA	0	0.049	0.034	5.620	-0.509	-0.509	0.000	0.000	0.000	0.000
103	B	239	ARG	1	0.865	0.944	6.611	0.543	0.543	0.000	0.000	0.000	0.000
104	B	240	ALA	0	-0.020	-0.002	3.757	-0.158	0.278	0.002	-0.150	-0.286	0.000
105	B	241	TYR	0	0.004	-0.010	2.185	-7.008	-4.297	12.384	-5.379	-9.717	-0.054
106	B	242	ARG	1	0.812	0.930	1.946	1.705	-1.167	7.125	0.578	-4.832	0.000
107	B	243	VAL	0	0.033	0.020	4.466	0.020	0.160	0.000	-0.006	-0.133	0.000
108	B	244	TYR	0	-0.053	-0.033	6.822	0.105	0.105	0.000	0.000	0.000	0.000
109	B	245	TYR	0	-0.018	-0.029	10.401	0.020	0.020	0.000	0.000	0.000	0.000
110	B	246	SER	0	-0.022	-0.011	13.298	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	247	PRO	0	-0.032	-0.004	16.990	0.017	0.017	0.000	0.000	0.000	0.000
112	B	248	GLY	0	0.059	0.032	20.002	0.014	0.014	0.000	0.000	0.000	0.000
113	B	249	PRO	0	-0.127	-0.067	22.663	-0.006	-0.006	0.000	0.000	0.000	0.000
114	B	250	LYS	1	0.989	0.991	24.505	0.190	0.190	0.000	0.000	0.000	0.000
115	B	251	ASP	-1	-0.862	-0.926	28.297	-0.100	-0.100	0.000	0.000	0.000	0.000
116	B	252	GLU	-1	-1.004	-1.017	31.337	-0.075	-0.075	0.000	0.000	0.000	0.000
117	B	253	ASP	-1	-0.995	-0.994	32.901	-0.080	-0.080	0.000	0.000	0.000	0.000
118	B	254	GLU	-1	-1.054	-1.029	30.547	-0.152	-0.152	0.000	0.000	0.000	0.000
119	B	255	ASP	-1	-0.895	-0.904	27.987	-0.133	-0.133	0.000	0.000	0.000	0.000
120	B	256	TYR	0	-0.043	-0.065	21.553	0.004	0.004	0.000	0.000	0.000	0.000
121	B	257	ILE	0	-0.012	0.016	21.287	-0.013	-0.013	0.000	0.000	0.000	0.000
122	B	258	VAL	0	-0.010	-0.011	15.967	-0.003	-0.003	0.000	0.000	0.000	0.000
123	B	259	ASP	-1	-0.904	-0.937	17.175	-0.159	-0.159	0.000	0.000	0.000	0.000
124	B	260	HIS	0	-0.010	-0.037	11.868	-0.018	-0.018	0.000	0.000	0.000	0.000
125	B	261	THR	0	-0.058	-0.018	8.792	0.033	0.033	0.000	0.000	0.000	0.000
126	B	262	ILE	0	-0.003	0.012	10.198	-0.108	-0.108	0.000	0.000	0.000	0.000
127	B	263	ILE	0	-0.041	-0.017	5.379	0.122	0.122	0.000	0.000	0.000	0.000
128	B	264	MET	0	-0.021	0.004	8.841	-0.146	-0.146	0.000	0.000	0.000	0.000
129	B	265	TYR	0	0.001	-0.062	2.242	-3.150	-3.694	8.308	-2.178	-5.586	-0.022
130	B	266	LEU	0	0.012	0.021	5.971	-0.368	-0.368	0.000	0.000	0.000	0.000
131	B	267	ILE	0	-0.050	-0.019	3.060	-0.226	0.652	0.135	-0.204	-0.810	0.000
132	B	268	GLY	0	0.085	0.031	6.099	-0.415	-0.415	0.000	0.000	0.000	0.000
133	B	269	PRO	0	0.014	0.015	8.170	-0.219	-0.219	0.000	0.000	0.000	0.000
134	B	270	ASP	-1	-0.922	-0.974	8.438	0.424	0.424	0.000	0.000	0.000	0.000
135	B	271	GLY	0	-0.021	-0.025	6.245	-0.228	-0.228	0.000	0.000	0.000	0.000
136	B	272	GLU	-1	-0.982	-0.968	4.049	0.781	0.967	0.000	-0.057	-0.130	0.000
137	B	273	PHE	0	-0.067	-0.039	2.128	0.208	0.433	7.128	-1.609	-5.744	-0.007
138	B	274	LEU	0	0.031	0.020	3.873	-1.284	-0.963	0.011	-0.141	-0.190	0.000
139	B	275	ASP	-1	-0.852	-0.933	6.250	1.200	1.200	0.000	0.000	0.000	0.000
140	B	276	TYR	0	-0.059	-0.021	5.325	-0.064	-0.064	0.000	0.000	0.000	0.000
141	B	277	PHE	0	-0.017	-0.011	7.789	-0.095	-0.095	0.000	0.000	0.000	0.000
142	B	278	GLY	0	0.035	0.019	10.712	-0.119	-0.119	0.000	0.000	0.000	0.000
143	B	279	GLN	0	0.098	0.032	12.695	-0.007	-0.007	0.000	0.000	0.000	0.000
144	B	280	ASN	0	-0.081	-0.037	15.760	0.025	0.025	0.000	0.000	0.000	0.000
145	B	281	LYS	1	0.895	0.973	14.454	-0.420	-0.420	0.000	0.000	0.000	0.000
146	B	282	ARG	1	0.989	0.984	17.339	-0.237	-0.237	0.000	0.000	0.000	0.000
147	B	283	LYS	1	1.018	1.008	18.529	-0.108	-0.108	0.000	0.000	0.000	0.000
148	B	284	GLY	0	-0.041	-0.025	19.287	0.014	0.014	0.000	0.000	0.000	0.000
149	B	285	GLU	-1	-0.902	-0.958	18.234	0.303	0.303	0.000	0.000	0.000	0.000
150	B	286	ILE	0	0.037	0.021	13.377	0.042	0.042	0.000	0.000	0.000	0.000
151	B	287	ALA	0	0.036	0.023	15.560	0.048	0.048	0.000	0.000	0.000	0.000
152	B	288	ALA	0	0.017	0.004	17.690	0.015	0.015	0.000	0.000	0.000	0.000
153	B	289	SER	0	0.001	0.009	13.279	0.010	0.010	0.000	0.000	0.000	0.000
154	B	290	ILE	0	0.049	0.010	12.112	0.082	0.082	0.000	0.000	0.000	0.000
155	B	291	ALA	0	0.012	0.016	14.356	0.001	0.001	0.000	0.000	0.000	0.000
156	B	292	THR	0	-0.103	-0.061	16.323	-0.051	-0.051	0.000	0.000	0.000	0.000
157	B	293	HIS	0	-0.028	-0.021	11.471	-0.091	-0.091	0.000	0.000	0.000	0.000
158	B	294	MET	0	-0.002	0.010	14.427	-0.032	-0.032	0.000	0.000	0.000	0.000
159	B	295	ARG	1	0.932	0.978	16.305	-0.366	-0.366	0.000	0.000	0.000	0.000
160	B	296	PRO	0	-0.129	-0.055	16.750	-0.050	-0.050	0.000	0.000	0.000	0.000
161	B	297	TYR	0	-0.001	0.010	13.406	-0.014	-0.014	0.000	0.000	0.000	0.000

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