FMO DATABASE

FMODB ID: JLM19

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	OptAll
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	-1675118.130936
FMO2-HF: Nuclear repulsion	1610224.107899
FMO2-HF: Total energy	-64894.023036
FMO2-MP2: Total energy	-65082.678357

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.
-18.969	-6.209	21.026	-9.309	-24.478	-0.057

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 : 0.033 / q_NPA : 0.051

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	-0.031	-0.009	3.866	-2.634	0.201	-0.023	-1.694	-1.118	0.007
4	B	140	PHE	0	0.028	0.016	5.951	0.005	0.005	0.000	0.000	0.000	0.000
5	B	141	SER	0	-0.034	-0.028	8.817	0.159	0.159	0.000	0.000	0.000	0.000
6	B	142	LEU	0	0.021	0.032	10.406	0.006	0.006	0.000	0.000	0.000	0.000
7	B	143	THR	0	-0.023	-0.021	14.004	0.052	0.052	0.000	0.000	0.000	0.000
8	B	144	THR	0	0.037	0.011	16.014	-0.003	-0.003	0.000	0.000	0.000	0.000
9	B	145	HIS	0	0.041	0.033	17.486	-0.006	-0.006	0.000	0.000	0.000	0.000
10	B	146	THR	0	-0.010	-0.012	20.178	0.029	0.029	0.000	0.000	0.000	0.000
11	B	147	GLY	0	-0.045	-0.023	20.944	0.023	0.023	0.000	0.000	0.000	0.000
12	B	148	GLU	-1	-0.915	-0.943	19.636	-0.315	-0.315	0.000	0.000	0.000	0.000
13	B	149	ARG	1	0.806	0.870	15.761	0.513	0.513	0.000	0.000	0.000	0.000
14	B	150	LYS	1	0.835	0.917	13.236	0.419	0.419	0.000	0.000	0.000	0.000
15	B	151	THR	0	-0.060	-0.037	11.283	-0.026	-0.026	0.000	0.000	0.000	0.000
16	B	152	ASP	-1	-0.763	-0.870	6.538	-1.401	-1.401	0.000	0.000	0.000	0.000
17	B	153	LYS	1	0.817	0.867	8.470	1.243	1.243	0.000	0.000	0.000	0.000
18	B	154	ASP	-1	-0.852	-0.912	11.247	-0.427	-0.427	0.000	0.000	0.000	0.000
19	B	155	TYR	0	0.032	0.018	9.437	0.051	0.051	0.000	0.000	0.000	0.000
20	B	156	LEU	0	-0.041	-0.001	8.702	0.072	0.072	0.000	0.000	0.000	0.000
21	B	157	GLY	0	-0.026	-0.011	11.424	0.032	0.032	0.000	0.000	0.000	0.000
22	B	158	GLN	0	-0.080	-0.056	12.131	0.037	0.037	0.000	0.000	0.000	0.000
23	B	159	TRP	0	0.037	0.030	10.583	0.025	0.025	0.000	0.000	0.000	0.000
24	B	160	LEU	0	-0.035	-0.019	6.999	-0.152	-0.152	0.000	0.000	0.000	0.000
25	B	161	LEU	0	0.001	0.003	8.582	0.259	0.259	0.000	0.000	0.000	0.000
26	B	162	ILE	0	0.003	0.002	5.554	-0.127	-0.127	0.000	0.000	0.000	0.000
27	B	163	TYR	0	0.050	0.008	7.979	0.030	0.030	0.000	0.000	0.000	0.000
28	B	164	PHE	0	-0.001	-0.003	5.441	-0.166	-0.166	0.000	0.000	0.000	0.000
29	B	165	GLY	0	0.056	0.021	10.654	0.082	0.082	0.000	0.000	0.000	0.000
30	B	166	PHE	0	0.006	-0.004	14.060	-0.034	-0.034	0.000	0.000	0.000	0.000
31	B	167	THR	0	-0.025	-0.052	17.628	0.037	0.037	0.000	0.000	0.000	0.000
32	B	168	HIS	0	-0.029	-0.014	20.879	0.031	0.031	0.000	0.000	0.000	0.000
33	B	169	CYS	0	-0.070	-0.003	19.089	0.017	0.017	0.000	0.000	0.000	0.000
34	B	170	PRO	0	0.017	0.003	21.167	0.005	0.005	0.000	0.000	0.000	0.000
35	B	171	ASP	-1	-0.858	-0.935	22.160	-0.085	-0.085	0.000	0.000	0.000	0.000
36	B	172	VAL	0	0.013	-0.002	16.134	0.000	0.000	0.000	0.000	0.000	0.000
37	B	173	CYS	0	-0.095	-0.033	16.638	-0.013	-0.013	0.000	0.000	0.000	0.000
38	B	174	PRO	0	0.051	0.016	17.679	0.002	0.002	0.000	0.000	0.000	0.000
39	B	175	GLU	-1	-0.915	-0.953	19.029	-0.014	-0.014	0.000	0.000	0.000	0.000
40	B	176	GLU	-1	-0.775	-0.897	13.873	0.063	0.063	0.000	0.000	0.000	0.000
41	B	177	LEU	0	0.000	0.002	14.459	0.014	0.014	0.000	0.000	0.000	0.000
42	B	178	GLU	-1	-0.876	-0.919	16.795	0.021	0.021	0.000	0.000	0.000	0.000
43	B	179	LYS	1	0.749	0.875	14.615	-0.085	-0.085	0.000	0.000	0.000	0.000
44	B	180	MET	0	-0.024	-0.015	12.510	0.035	0.035	0.000	0.000	0.000	0.000
45	B	181	ILE	0	0.014	0.004	15.647	0.026	0.026	0.000	0.000	0.000	0.000
46	B	182	GLN	0	-0.052	-0.040	18.664	0.035	0.035	0.000	0.000	0.000	0.000
47	B	183	VAL	0	-0.067	-0.020	14.887	0.028	0.028	0.000	0.000	0.000	0.000
48	B	184	VAL	0	0.020	0.006	15.548	0.021	0.021	0.000	0.000	0.000	0.000
49	B	185	ASP	-1	-0.846	-0.916	17.974	0.011	0.011	0.000	0.000	0.000	0.000
50	B	186	GLU	-1	-0.920	-0.937	20.718	0.162	0.162	0.000	0.000	0.000	0.000
51	B	187	ILE	0	-0.001	0.002	16.514	0.008	0.008	0.000	0.000	0.000	0.000
52	B	188	ASP	-1	-0.715	-0.850	19.079	0.054	0.054	0.000	0.000	0.000	0.000
53	B	189	SER	0	-0.124	-0.063	21.487	-0.014	-0.014	0.000	0.000	0.000	0.000
54	B	190	ILE	0	-0.063	-0.027	21.519	-0.003	-0.003	0.000	0.000	0.000	0.000
55	B	191	THR	0	0.022	-0.005	23.068	0.016	0.016	0.000	0.000	0.000	0.000
56	B	192	THR	0	-0.068	-0.031	24.307	-0.010	-0.010	0.000	0.000	0.000	0.000
57	B	193	LEU	0	-0.074	-0.032	19.301	0.024	0.024	0.000	0.000	0.000	0.000
58	B	194	PRO	0	-0.022	-0.008	16.650	-0.024	-0.024	0.000	0.000	0.000	0.000
59	B	195	ASP	-1	-0.872	-0.932	18.060	0.073	0.073	0.000	0.000	0.000	0.000
60	B	196	LEU	0	-0.053	-0.033	12.445	0.035	0.035	0.000	0.000	0.000	0.000
61	B	197	THR	0	-0.014	-0.003	12.522	-0.055	-0.055	0.000	0.000	0.000	0.000
62	B	198	PRO	0	0.012	0.015	12.499	-0.022	-0.022	0.000	0.000	0.000	0.000
63	B	199	LEU	0	-0.014	-0.011	9.432	-0.047	-0.047	0.000	0.000	0.000	0.000
64	B	200	PHE	0	0.028	0.008	11.454	-0.010	-0.010	0.000	0.000	0.000	0.000
65	B	201	ILE	0	-0.023	-0.011	7.693	0.010	0.010	0.000	0.000	0.000	0.000
66	B	202	SER	0	-0.027	-0.047	11.888	-0.012	-0.012	0.000	0.000	0.000	0.000
67	B	203	ILE	0	-0.026	-0.023	10.749	-0.092	-0.092	0.000	0.000	0.000	0.000
68	B	204	ASP	-1	-0.743	-0.845	14.281	-0.262	-0.262	0.000	0.000	0.000	0.000
69	B	205	PRO	0	-0.013	-0.007	16.710	0.036	0.036	0.000	0.000	0.000	0.000
70	B	206	GLU	-1	-0.878	-0.898	19.376	-0.231	-0.231	0.000	0.000	0.000	0.000
71	B	207	ARG	1	0.817	0.888	22.082	0.237	0.237	0.000	0.000	0.000	0.000
72	B	208	ASP	-1	-0.760	-0.804	18.633	-0.310	-0.310	0.000	0.000	0.000	0.000
73	B	209	THR	0	-0.013	-0.049	20.312	-0.027	-0.027	0.000	0.000	0.000	0.000
74	B	210	LYS	1	0.868	0.924	20.868	0.241	0.241	0.000	0.000	0.000	0.000
75	B	211	GLU	-1	-0.769	-0.865	21.917	-0.222	-0.222	0.000	0.000	0.000	0.000
76	B	212	ALA	0	-0.003	0.014	23.543	0.017	0.017	0.000	0.000	0.000	0.000
77	B	213	ILE	0	0.037	0.015	17.561	0.014	0.014	0.000	0.000	0.000	0.000
78	B	214	ALA	0	-0.042	-0.013	21.250	0.012	0.012	0.000	0.000	0.000	0.000
79	B	215	ASN	0	-0.111	-0.067	23.093	0.026	0.026	0.000	0.000	0.000	0.000
80	B	216	TYR	0	0.044	0.011	18.416	0.019	0.019	0.000	0.000	0.000	0.000
81	B	217	VAL	0	0.016	-0.007	18.268	0.009	0.009	0.000	0.000	0.000	0.000
82	B	218	LYS	1	0.925	0.966	20.948	0.125	0.125	0.000	0.000	0.000	0.000
83	B	219	GLU	-1	-0.965	-0.979	24.189	-0.084	-0.084	0.000	0.000	0.000	0.000
84	B	220	PHE	0	-0.044	0.006	20.233	0.013	0.013	0.000	0.000	0.000	0.000
85	B	221	SER	0	0.049	0.000	20.544	0.018	0.018	0.000	0.000	0.000	0.000
86	B	222	PRO	0	-0.051	-0.028	21.746	-0.019	-0.019	0.000	0.000	0.000	0.000
87	B	223	LYS	1	0.773	0.861	19.360	-0.017	-0.017	0.000	0.000	0.000	0.000
88	B	224	LEU	0	-0.025	0.012	15.580	-0.017	-0.017	0.000	0.000	0.000	0.000
89	B	225	VAL	0	-0.031	-0.017	15.294	-0.004	-0.004	0.000	0.000	0.000	0.000
90	B	226	GLY	0	0.043	0.020	14.793	-0.044	-0.044	0.000	0.000	0.000	0.000
91	B	227	LEU	0	-0.052	-0.035	10.968	0.003	0.003	0.000	0.000	0.000	0.000
92	B	228	THR	0	0.034	0.015	14.555	0.000	0.000	0.000	0.000	0.000	0.000
93	B	229	GLY	0	0.024	0.006	15.399	-0.039	-0.039	0.000	0.000	0.000	0.000
94	B	230	THR	0	-0.066	-0.053	16.501	0.021	0.021	0.000	0.000	0.000	0.000
95	B	231	ARG	1	0.854	0.903	16.559	0.272	0.272	0.000	0.000	0.000	0.000
96	B	232	GLU	-1	-0.823	-0.904	15.589	-0.468	-0.468	0.000	0.000	0.000	0.000
97	B	233	GLU	-1	-0.812	-0.865	13.599	-0.622	-0.622	0.000	0.000	0.000	0.000
98	B	234	VAL	0	0.057	0.026	11.786	-0.144	-0.144	0.000	0.000	0.000	0.000
99	B	235	ASP	-1	-0.784	-0.836	10.895	-0.775	-0.775	0.000	0.000	0.000	0.000
100	B	236	GLN	0	-0.035	-0.021	9.310	-0.136	-0.136	0.000	0.000	0.000	0.000
101	B	237	VAL	0	0.025	0.006	6.355	-0.250	-0.250	0.000	0.000	0.000	0.000
102	B	238	ALA	0	0.035	0.031	6.034	-0.461	-0.461	0.000	0.000	0.000	0.000
103	B	239	ARG	1	0.804	0.870	6.454	0.465	0.465	0.000	0.000	0.000	0.000
104	B	240	ALA	0	-0.024	0.000	4.365	-0.163	0.075	-0.001	-0.059	-0.179	0.000
105	B	241	TYR	0	0.027	0.001	2.275	-6.867	-2.913	7.911	-4.145	-7.720	-0.037
106	B	242	ARG	1	0.791	0.892	2.144	-0.576	-0.302	3.541	0.128	-3.943	-0.004
107	B	243	VAL	0	0.015	0.026	4.626	0.138	0.257	-0.001	-0.006	-0.112	0.000
108	B	244	TYR	0	-0.035	-0.017	6.805	0.132	0.132	0.000	0.000	0.000	0.000
109	B	245	TYR	0	-0.032	-0.059	10.284	0.008	0.008	0.000	0.000	0.000	0.000
110	B	246	SER	0	-0.021	-0.005	13.120	0.008	0.008	0.000	0.000	0.000	0.000
111	B	247	PRO	0	-0.022	0.004	16.896	0.008	0.008	0.000	0.000	0.000	0.000
112	B	248	GLY	0	0.051	0.026	19.903	0.012	0.012	0.000	0.000	0.000	0.000
113	B	249	PRO	0	-0.105	-0.061	22.462	-0.004	-0.004	0.000	0.000	0.000	0.000
114	B	250	LYS	1	0.842	0.932	25.167	0.195	0.195	0.000	0.000	0.000	0.000
115	B	251	ASP	-1	-0.858	-0.931	28.222	-0.109	-0.109	0.000	0.000	0.000	0.000
116	B	252	GLU	-1	-1.036	-1.035	31.163	-0.081	-0.081	0.000	0.000	0.000	0.000
117	B	253	ASP	-1	-0.962	-0.969	32.897	-0.087	-0.087	0.000	0.000	0.000	0.000
118	B	254	GLU	-1	-1.007	-1.012	29.635	-0.164	-0.164	0.000	0.000	0.000	0.000
119	B	255	ASP	-1	-0.833	-0.887	26.438	-0.169	-0.169	0.000	0.000	0.000	0.000
120	B	256	TYR	0	-0.070	-0.092	21.328	0.007	0.007	0.000	0.000	0.000	0.000
121	B	257	ILE	0	-0.008	0.019	21.000	-0.009	-0.009	0.000	0.000	0.000	0.000
122	B	258	VAL	0	-0.005	-0.013	16.010	-0.006	-0.006	0.000	0.000	0.000	0.000
123	B	259	ASP	-1	-0.901	-0.934	16.941	-0.204	-0.204	0.000	0.000	0.000	0.000
124	B	260	HIS	0	-0.027	-0.039	11.471	-0.011	-0.011	0.000	0.000	0.000	0.000
125	B	261	THR	0	-0.044	-0.020	8.646	0.038	0.038	0.000	0.000	0.000	0.000
126	B	262	ILE	0	0.006	0.017	10.137	-0.103	-0.103	0.000	0.000	0.000	0.000
127	B	263	ILE	0	-0.054	-0.025	5.300	0.122	0.122	0.000	0.000	0.000	0.000
128	B	264	MET	0	-0.032	0.001	8.367	-0.157	-0.157	0.000	0.000	0.000	0.000
129	B	265	TYR	0	-0.005	-0.036	2.622	-3.186	-1.233	3.726	-1.426	-4.253	-0.015
130	B	266	LEU	0	-0.002	0.008	5.765	-0.423	-0.423	0.000	0.000	0.000	0.000
131	B	267	ILE	0	-0.047	-0.026	2.430	0.109	1.022	1.133	-0.406	-1.640	-0.001
132	B	268	GLY	0	0.069	0.034	6.000	-0.464	-0.464	0.000	0.000	0.000	0.000
133	B	269	PRO	0	-0.020	0.001	8.035	-0.252	-0.252	0.000	0.000	0.000	0.000
134	B	270	ASP	-1	-0.853	-0.945	8.482	0.432	0.432	0.000	0.000	0.000	0.000
135	B	271	GLY	0	-0.015	-0.007	5.886	-0.250	-0.250	0.000	0.000	0.000	0.000
136	B	272	GLU	-1	-1.013	-0.995	3.883	0.165	0.417	0.003	-0.101	-0.154	-0.001
137	B	273	PHE	0	-0.034	-0.034	2.247	-0.740	1.150	4.714	-1.453	-5.151	-0.006
138	B	274	LEU	0	-0.001	0.007	3.945	-1.752	-1.420	0.023	-0.147	-0.208	0.000
139	B	275	ASP	-1	-0.792	-0.883	6.029	0.972	0.972	0.000	0.000	0.000	0.000
140	B	276	TYR	0	-0.062	-0.029	5.622	0.142	0.142	0.000	0.000	0.000	0.000
141	B	277	PHE	0	0.000	0.001	7.760	-0.126	-0.126	0.000	0.000	0.000	0.000
142	B	278	GLY	0	0.081	0.042	9.837	-0.136	-0.136	0.000	0.000	0.000	0.000
143	B	279	GLN	0	0.049	0.015	12.280	0.025	0.025	0.000	0.000	0.000	0.000
144	B	280	ASN	0	-0.065	-0.021	15.391	0.026	0.026	0.000	0.000	0.000	0.000
145	B	281	LYS	1	0.788	0.887	13.905	-0.314	-0.314	0.000	0.000	0.000	0.000
146	B	282	ARG	1	0.961	0.958	16.654	-0.256	-0.256	0.000	0.000	0.000	0.000
147	B	283	LYS	1	0.895	0.928	18.000	-0.091	-0.091	0.000	0.000	0.000	0.000
148	B	284	GLY	0	0.036	0.021	18.618	0.021	0.021	0.000	0.000	0.000	0.000
149	B	285	GLU	-1	-0.869	-0.914	17.891	0.315	0.315	0.000	0.000	0.000	0.000
150	B	286	ILE	0	0.020	0.021	13.001	0.055	0.055	0.000	0.000	0.000	0.000
151	B	287	ALA	0	0.055	0.037	15.048	0.063	0.063	0.000	0.000	0.000	0.000
152	B	288	ALA	0	-0.019	-0.011	17.402	0.020	0.020	0.000	0.000	0.000	0.000
153	B	289	SER	0	-0.039	-0.031	12.821	-0.021	-0.021	0.000	0.000	0.000	0.000
154	B	290	ILE	0	0.041	0.008	11.648	0.065	0.065	0.000	0.000	0.000	0.000
155	B	291	ALA	0	0.033	0.016	13.922	-0.005	-0.005	0.000	0.000	0.000	0.000
156	B	292	THR	0	-0.117	-0.068	16.223	-0.046	-0.046	0.000	0.000	0.000	0.000
157	B	293	HIS	0	-0.035	-0.032	11.082	-0.071	-0.071	0.000	0.000	0.000	0.000
158	B	294	MET	0	0.010	0.017	14.163	-0.033	-0.033	0.000	0.000	0.000	0.000
159	B	295	ARG	1	0.929	0.979	16.148	-0.395	-0.395	0.000	0.000	0.000	0.000
160	B	296	PRO	0	-0.095	-0.043	16.132	-0.051	-0.051	0.000	0.000	0.000	0.000
161	B	297	TYR	0	-0.043	-0.009	12.231	-0.109	-0.109	0.000	0.000	0.000	0.000

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