FMO DATABASE

FMODB ID: 765ZK

Calculation Name: 3HVW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HVW

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I0R8

Base Structure: X-ray

Registration Date: 2023-09-23

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	159
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1553545.199537
FMO2-HF: Nuclear repulsion	1491488.771596
FMO2-HF: Total energy	-62056.427941
FMO2-MP2: Total energy	-62239.950913

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:175:TYR)

Summations of interaction energy for fragment #1(A:175:TYR)

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.
-20.939	-11.035	12.087	-6.313	-15.679	-0.012

Interaction energy analysis for fragmet #1(A:175:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / 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

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	A	177	ARG	1	0.979	0.973	3.739	-2.528	-0.141	-0.023	-1.217	-1.148	0.004
4	A	178	LEU	0	-0.016	0.001	6.512	-0.221	-0.221	0.000	0.000	0.000	0.000
5	A	179	ARG	1	0.900	0.937	2.231	-6.107	-4.242	4.599	-1.354	-5.111	0.007
6	A	180	LEU	0	0.014	0.019	4.214	-1.020	-0.704	0.000	-0.033	-0.282	0.000
7	A	181	GLN	0	-0.033	-0.019	5.123	0.037	0.101	-0.001	-0.003	-0.060	0.000
8	A	182	GLU	-1	-0.817	-0.889	7.075	1.273	1.273	0.000	0.000	0.000	0.000
9	A	183	ASP	-1	-0.827	-0.902	3.532	-6.072	-5.029	0.080	-0.405	-0.718	-0.002
10	A	184	VAL	0	-0.031	-0.022	7.102	-0.035	-0.035	0.000	0.000	0.000	0.000
11	A	185	SER	0	0.048	0.028	9.613	0.149	0.149	0.000	0.000	0.000	0.000
12	A	186	LEU	0	-0.049	-0.022	8.379	0.039	0.039	0.000	0.000	0.000	0.000
13	A	187	ARG	1	0.767	0.853	8.543	1.899	1.899	0.000	0.000	0.000	0.000
14	A	188	LEU	0	-0.007	0.021	11.413	0.097	0.097	0.000	0.000	0.000	0.000
15	A	189	GLN	0	0.078	0.044	14.604	0.034	0.034	0.000	0.000	0.000	0.000
16	A	190	ARG	1	0.878	0.953	10.789	1.111	1.111	0.000	0.000	0.000	0.000
17	A	191	ASP	-1	-0.811	-0.881	13.287	-1.192	-1.192	0.000	0.000	0.000	0.000
18	A	192	GLY	0	0.020	0.011	16.367	0.066	0.066	0.000	0.000	0.000	0.000
19	A	193	ALA	0	-0.013	-0.019	16.718	0.061	0.061	0.000	0.000	0.000	0.000
20	A	194	LEU	0	-0.025	0.001	10.819	-0.137	-0.137	0.000	0.000	0.000	0.000
21	A	195	THR	0	0.010	0.011	13.486	0.157	0.157	0.000	0.000	0.000	0.000
22	A	196	VAL	0	-0.010	0.020	9.959	-0.219	-0.219	0.000	0.000	0.000	0.000
23	A	197	ILE	0	-0.004	-0.003	11.397	0.225	0.225	0.000	0.000	0.000	0.000
24	A	198	ALA	0	-0.020	-0.004	11.085	-0.210	-0.210	0.000	0.000	0.000	0.000
25	A	199	ALA	0	0.022	0.007	11.871	0.133	0.133	0.000	0.000	0.000	0.000
26	A	200	ASP	-1	-0.762	-0.854	12.853	-0.268	-0.268	0.000	0.000	0.000	0.000
27	A	201	LEU	0	0.025	-0.002	13.318	0.038	0.038	0.000	0.000	0.000	0.000
28	A	202	LEU	0	-0.020	-0.007	16.287	0.038	0.038	0.000	0.000	0.000	0.000
29	A	203	PRO	0	0.074	0.035	18.228	0.003	0.003	0.000	0.000	0.000	0.000
30	A	204	LEU	0	0.057	0.027	17.618	0.025	0.025	0.000	0.000	0.000	0.000
31	A	205	ALA	0	0.031	0.010	19.957	0.030	0.030	0.000	0.000	0.000	0.000
32	A	206	LEU	0	0.025	0.010	22.249	0.019	0.019	0.000	0.000	0.000	0.000
33	A	207	LEU	0	0.053	0.026	16.299	0.016	0.016	0.000	0.000	0.000	0.000
34	A	208	ASN	0	0.012	-0.009	20.493	0.045	0.045	0.000	0.000	0.000	0.000
35	A	209	THR	0	-0.046	-0.014	22.818	0.015	0.015	0.000	0.000	0.000	0.000
36	A	210	ILE	0	0.017	0.019	21.238	0.009	0.009	0.000	0.000	0.000	0.000
37	A	211	ILE	0	-0.024	-0.004	18.959	0.016	0.016	0.000	0.000	0.000	0.000
38	A	212	ARG	1	0.909	0.960	23.074	-0.058	-0.058	0.000	0.000	0.000	0.000
39	A	213	THR	0	-0.066	-0.046	26.535	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	214	LEU	0	-0.014	-0.004	24.456	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	215	GLY	0	0.032	0.031	24.313	0.015	0.015	0.000	0.000	0.000	0.000
42	A	216	TYR	0	0.020	-0.003	14.870	0.005	0.005	0.000	0.000	0.000	0.000
43	A	217	PRO	0	0.027	0.010	19.032	0.015	0.015	0.000	0.000	0.000	0.000
44	A	218	PHE	0	0.051	0.035	18.797	0.020	0.020	0.000	0.000	0.000	0.000
45	A	219	SER	0	-0.018	-0.028	18.342	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	220	ASN	0	-0.027	-0.014	13.504	0.043	0.043	0.000	0.000	0.000	0.000
47	A	221	ASP	-1	-0.761	-0.874	14.252	0.393	0.393	0.000	0.000	0.000	0.000
48	A	222	LEU	0	0.014	0.012	15.828	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	223	MET	0	-0.056	-0.024	11.958	-0.076	-0.076	0.000	0.000	0.000	0.000
50	A	224	LEU	0	-0.045	-0.020	10.110	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	225	GLU	-1	-0.880	-0.946	12.240	0.023	0.023	0.000	0.000	0.000	0.000
52	A	226	ALA	0	-0.044	-0.019	13.098	-0.073	-0.073	0.000	0.000	0.000	0.000
53	A	227	ARG	1	0.809	0.874	7.062	-0.761	-0.761	0.000	0.000	0.000	0.000
54	A	228	ASP	-1	-0.791	-0.876	10.309	0.166	0.166	0.000	0.000	0.000	0.000
55	A	229	ARG	1	0.849	0.915	12.363	0.108	0.108	0.000	0.000	0.000	0.000
56	A	230	ILE	0	-0.003	-0.007	10.513	-0.059	-0.059	0.000	0.000	0.000	0.000
57	A	231	ARG	1	0.807	0.893	7.306	0.817	0.817	0.000	0.000	0.000	0.000
58	A	232	ALA	0	-0.020	-0.002	11.200	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	233	GLU	-1	-0.955	-0.976	14.859	-0.382	-0.382	0.000	0.000	0.000	0.000
60	A	234	LEU	0	-0.072	-0.029	12.328	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	235	PRO	0	0.034	0.021	11.803	-0.194	-0.194	0.000	0.000	0.000	0.000
62	A	236	ASP	-1	-0.926	-0.955	11.334	-0.940	-0.940	0.000	0.000	0.000	0.000
63	A	237	PHE	0	0.005	0.006	9.086	-0.283	-0.283	0.000	0.000	0.000	0.000
64	A	238	THR	0	-0.029	-0.016	2.529	0.113	0.851	1.255	-0.470	-1.523	0.001
65	A	239	LEU	0	-0.016	-0.004	5.407	-0.139	-0.139	0.000	0.000	0.000	0.000
66	A	240	TYR	0	-0.078	-0.065	2.370	-7.316	-4.513	6.173	-2.595	-6.380	-0.022
67	A	241	LYS	1	0.816	0.928	3.690	1.250	1.938	0.004	-0.236	-0.457	0.000
68	A	242	ILE	0	0.006	0.001	5.516	0.292	0.292	0.000	0.000	0.000	0.000
69	A	243	SER	0	0.030	0.004	8.702	0.273	0.273	0.000	0.000	0.000	0.000
70	A	244	PRO	0	0.033	-0.003	10.386	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	245	THR	0	0.006	-0.006	12.415	0.028	0.028	0.000	0.000	0.000	0.000
72	A	246	ARG	1	0.758	0.864	11.654	0.252	0.252	0.000	0.000	0.000	0.000
73	A	247	PHE	0	0.028	0.007	6.789	0.084	0.084	0.000	0.000	0.000	0.000
74	A	248	GLY	0	-0.001	0.004	7.032	0.280	0.280	0.000	0.000	0.000	0.000
75	A	249	LEU	0	0.006	0.008	6.692	-0.611	-0.611	0.000	0.000	0.000	0.000
76	A	250	LEU	0	0.021	0.010	6.556	0.280	0.280	0.000	0.000	0.000	0.000
77	A	251	LEU	0	0.019	0.006	8.559	-0.177	-0.177	0.000	0.000	0.000	0.000
78	A	252	PRO	0	0.005	-0.004	10.114	0.145	0.145	0.000	0.000	0.000	0.000
79	A	253	ARG	1	0.924	0.967	12.639	0.758	0.758	0.000	0.000	0.000	0.000
80	A	254	GLN	0	-0.029	-0.041	14.616	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	255	GLN	0	0.018	0.004	12.657	-0.081	-0.081	0.000	0.000	0.000	0.000
82	A	256	GLN	0	0.000	0.004	16.148	0.026	0.026	0.000	0.000	0.000	0.000
83	A	257	GLU	-1	-0.939	-0.948	17.524	-0.525	-0.525	0.000	0.000	0.000	0.000
84	A	258	GLU	-1	-0.873	-0.935	16.053	-0.881	-0.881	0.000	0.000	0.000	0.000
85	A	259	THR	0	-0.052	-0.058	16.876	-0.040	-0.040	0.000	0.000	0.000	0.000
86	A	260	GLU	-1	-0.748	-0.859	17.929	-0.556	-0.556	0.000	0.000	0.000	0.000
87	A	261	SER	0	0.000	0.003	20.186	0.051	0.051	0.000	0.000	0.000	0.000
88	A	262	VAL	0	0.014	0.014	13.925	0.040	0.040	0.000	0.000	0.000	0.000
89	A	263	CYS	0	-0.046	-0.023	17.313	0.012	0.012	0.000	0.000	0.000	0.000
90	A	264	LEU	0	0.008	-0.005	18.581	0.047	0.047	0.000	0.000	0.000	0.000
91	A	265	ARG	1	0.954	0.979	18.468	0.522	0.522	0.000	0.000	0.000	0.000
92	A	266	LEU	0	0.008	0.014	13.690	0.038	0.038	0.000	0.000	0.000	0.000
93	A	267	LEU	0	-0.034	-0.013	17.806	0.056	0.056	0.000	0.000	0.000	0.000
94	A	268	ARG	1	0.891	0.941	21.018	0.260	0.260	0.000	0.000	0.000	0.000
95	A	269	ALA	0	0.012	0.017	18.008	0.043	0.043	0.000	0.000	0.000	0.000
96	A	270	PHE	0	-0.045	-0.023	14.438	0.055	0.055	0.000	0.000	0.000	0.000
97	A	271	GLU	-1	-0.858	-0.901	20.306	-0.201	-0.201	0.000	0.000	0.000	0.000
98	A	272	SER	0	-0.028	-0.012	22.910	0.032	0.032	0.000	0.000	0.000	0.000
99	A	273	PRO	0	0.000	-0.014	22.297	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	274	VAL	0	0.030	0.031	17.209	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	275	VAL	0	-0.004	-0.006	20.471	0.016	0.016	0.000	0.000	0.000	0.000
102	A	276	CYS	0	0.036	0.031	19.248	0.014	0.014	0.000	0.000	0.000	0.000
103	A	277	ARG	1	0.813	0.871	19.879	-0.289	-0.289	0.000	0.000	0.000	0.000
104	A	278	GLY	0	0.024	0.014	23.862	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	279	ILE	0	-0.007	0.006	25.001	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	280	PRO	0	-0.007	0.004	24.070	0.001	0.001	0.000	0.000	0.000	0.000
107	A	281	ILE	0	0.015	-0.004	21.358	0.003	0.003	0.000	0.000	0.000	0.000
108	A	282	LYS	1	0.832	0.925	22.120	0.161	0.161	0.000	0.000	0.000	0.000
109	A	283	ALA	0	0.012	0.017	18.842	0.008	0.008	0.000	0.000	0.000	0.000
110	A	284	ASN	0	0.002	-0.001	20.954	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	285	VAL	0	0.002	-0.005	16.781	0.012	0.012	0.000	0.000	0.000	0.000
112	A	286	GLY	0	0.038	0.044	18.343	0.008	0.008	0.000	0.000	0.000	0.000
113	A	287	LEU	0	-0.005	-0.008	15.810	-0.062	-0.062	0.000	0.000	0.000	0.000
114	A	288	GLY	0	0.036	0.034	16.214	0.060	0.060	0.000	0.000	0.000	0.000
115	A	289	VAL	0	-0.016	-0.032	15.796	-0.108	-0.108	0.000	0.000	0.000	0.000
116	A	290	LEU	0	-0.004	-0.016	15.135	0.095	0.095	0.000	0.000	0.000	0.000
117	A	291	PRO	0	-0.023	-0.006	15.654	-0.105	-0.105	0.000	0.000	0.000	0.000
118	A	292	LEU	0	-0.024	-0.011	13.335	0.040	0.040	0.000	0.000	0.000	0.000
119	A	293	ALA	0	0.007	-0.012	17.188	-0.053	-0.053	0.000	0.000	0.000	0.000
120	A	294	ASP	-1	-0.884	-0.961	18.046	-0.527	-0.527	0.000	0.000	0.000	0.000
121	A	295	ASP	-1	-0.944	-0.962	19.468	-0.361	-0.361	0.000	0.000	0.000	0.000
122	A	296	THR	0	-0.041	-0.031	21.839	0.040	0.040	0.000	0.000	0.000	0.000
123	A	297	LEU	0	-0.003	-0.014	19.991	0.021	0.021	0.000	0.000	0.000	0.000
124	A	298	ASP	-1	-0.786	-0.873	17.468	-0.487	-0.487	0.000	0.000	0.000	0.000
125	A	299	GLY	0	-0.058	-0.045	14.563	-0.028	-0.028	0.000	0.000	0.000	0.000
126	A	300	ASP	-1	-0.921	-0.943	14.594	-0.314	-0.314	0.000	0.000	0.000	0.000
127	A	301	GLN	0	-0.089	-0.028	17.250	0.081	0.081	0.000	0.000	0.000	0.000
128	A	302	ASP	-1	-0.907	-0.960	14.689	-0.330	-0.330	0.000	0.000	0.000	0.000
129	A	303	TRP	0	0.055	0.001	9.294	-0.036	-0.036	0.000	0.000	0.000	0.000
130	A	304	LEU	0	-0.011	-0.002	10.617	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	305	ARG	1	0.995	0.982	13.688	0.232	0.232	0.000	0.000	0.000	0.000
132	A	306	LEU	0	0.002	0.020	17.057	0.028	0.028	0.000	0.000	0.000	0.000
133	A	307	VAL	0	0.040	0.025	12.813	0.018	0.018	0.000	0.000	0.000	0.000
134	A	308	VAL	0	-0.037	-0.024	14.018	0.005	0.005	0.000	0.000	0.000	0.000
135	A	309	SER	0	-0.012	-0.023	16.486	0.050	0.050	0.000	0.000	0.000	0.000
136	A	310	ALA	0	-0.006	0.015	18.648	0.025	0.025	0.000	0.000	0.000	0.000
137	A	311	ALA	0	-0.005	-0.006	16.559	0.014	0.014	0.000	0.000	0.000	0.000
138	A	312	ASP	-1	-0.882	-0.945	18.720	-0.211	-0.211	0.000	0.000	0.000	0.000
139	A	313	ASP	-1	-0.820	-0.896	21.461	-0.248	-0.248	0.000	0.000	0.000	0.000
140	A	314	ALA	0	-0.007	-0.010	21.291	0.018	0.018	0.000	0.000	0.000	0.000
141	A	315	ARG	1	0.759	0.858	18.818	0.262	0.262	0.000	0.000	0.000	0.000
142	A	316	ASP	-1	-0.999	-0.992	24.073	-0.142	-0.142	0.000	0.000	0.000	0.000
143	A	317	ARG	1	0.847	0.909	26.143	0.282	0.282	0.000	0.000	0.000	0.000
144	A	318	GLY	0	-0.019	0.011	26.937	0.009	0.009	0.000	0.000	0.000	0.000
145	A	319	VAL	0	-0.073	-0.029	24.569	0.002	0.002	0.000	0.000	0.000	0.000
146	A	320	GLY	0	-0.009	-0.012	23.886	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	321	TRP	0	-0.003	-0.031	20.060	-0.030	-0.030	0.000	0.000	0.000	0.000
148	A	322	ALA	0	-0.015	0.012	20.764	0.032	0.032	0.000	0.000	0.000	0.000
149	A	323	ARG	1	0.851	0.897	20.486	0.490	0.490	0.000	0.000	0.000	0.000
150	A	324	TYR	0	0.022	0.004	20.055	0.051	0.051	0.000	0.000	0.000	0.000
151	A	325	ASN	0	-0.037	-0.023	22.021	-0.020	-0.020	0.000	0.000	0.000	0.000
152	A	326	PRO	0	-0.006	0.014	24.300	0.023	0.023	0.000	0.000	0.000	0.000
153	A	327	PRO	0	0.003	-0.015	27.208	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	328	LEU	0	0.027	0.007	28.684	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	329	ASP	-1	-0.861	-0.926	31.352	-0.167	-0.167	0.000	0.000	0.000	0.000
156	A	330	GLN	0	0.004	-0.014	34.498	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	331	ALA	0	-0.040	-0.020	36.853	0.005	0.005	0.000	0.000	0.000	0.000
158	A	332	GLN	0	0.000	0.025	31.496	0.001	0.001	0.000	0.000	0.000	0.000
159	A	333	GLN	0	-0.093	-0.034	31.287	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:175:TYR)