FMO DATABASE

FMODB ID: 2N85R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1556929.186149
FMO2-HF: Nuclear repulsion	1494872.460841
FMO2-HF: Total energy	-62056.725309
FMO2-MP2: Total energy	-62240.247591

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.
-23.969	-11.92	10.987	-6.808	-16.227	-0.022

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 : 0.029 / q_NPA : 0.011

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	0.945	0.944	3.869	-2.030	0.017	-0.021	-1.069	-0.957	0.003
4	A	178	LEU	0	-0.020	0.010	6.772	-0.254	-0.254	0.000	0.000	0.000	0.000
5	A	179	ARG	1	0.831	0.896	2.684	-5.199	-2.508	3.281	-1.238	-4.734	0.013
6	A	180	LEU	0	0.017	0.015	4.799	-1.257	-1.026	-0.001	-0.011	-0.219	0.000
7	A	181	GLN	0	-0.008	-0.006	5.698	0.038	0.038	0.000	0.000	0.000	0.000
8	A	182	GLU	-1	-0.811	-0.886	7.330	1.513	1.513	0.000	0.000	0.000	0.000
9	A	183	ASP	-1	-0.789	-0.879	2.862	-9.602	-7.877	0.433	-0.834	-1.324	-0.008
10	A	184	VAL	0	-0.011	-0.013	6.547	0.018	0.018	0.000	0.000	0.000	0.000
11	A	185	SER	0	0.037	0.032	9.669	0.122	0.122	0.000	0.000	0.000	0.000
12	A	186	LEU	0	-0.012	-0.007	7.839	0.023	0.023	0.000	0.000	0.000	0.000
13	A	187	ARG	1	0.789	0.873	8.485	1.729	1.729	0.000	0.000	0.000	0.000
14	A	188	LEU	0	0.037	0.031	11.310	0.132	0.132	0.000	0.000	0.000	0.000
15	A	189	GLN	0	0.039	0.027	14.361	0.049	0.049	0.000	0.000	0.000	0.000
16	A	190	ARG	1	0.769	0.881	10.040	1.223	1.223	0.000	0.000	0.000	0.000
17	A	191	ASP	-1	-0.809	-0.856	13.393	-1.177	-1.177	0.000	0.000	0.000	0.000
18	A	192	GLY	0	0.017	0.012	16.392	0.072	0.072	0.000	0.000	0.000	0.000
19	A	193	ALA	0	-0.018	-0.023	16.898	0.063	0.063	0.000	0.000	0.000	0.000
20	A	194	LEU	0	-0.033	-0.002	10.832	-0.133	-0.133	0.000	0.000	0.000	0.000
21	A	195	THR	0	0.008	0.002	13.792	0.157	0.157	0.000	0.000	0.000	0.000
22	A	196	VAL	0	-0.002	0.017	10.061	-0.222	-0.222	0.000	0.000	0.000	0.000
23	A	197	ILE	0	-0.001	0.000	11.278	0.223	0.223	0.000	0.000	0.000	0.000
24	A	198	ALA	0	-0.017	-0.012	11.025	-0.232	-0.232	0.000	0.000	0.000	0.000
25	A	199	ALA	0	0.026	0.011	12.108	0.123	0.123	0.000	0.000	0.000	0.000
26	A	200	ASP	-1	-0.730	-0.832	13.134	-0.289	-0.289	0.000	0.000	0.000	0.000
27	A	201	LEU	0	0.025	0.007	13.539	0.036	0.036	0.000	0.000	0.000	0.000
28	A	202	LEU	0	-0.021	-0.015	16.832	0.037	0.037	0.000	0.000	0.000	0.000
29	A	203	PRO	0	0.108	0.052	18.638	0.004	0.004	0.000	0.000	0.000	0.000
30	A	204	LEU	0	0.043	0.022	17.544	0.024	0.024	0.000	0.000	0.000	0.000
31	A	205	ALA	0	0.031	0.012	20.148	0.030	0.030	0.000	0.000	0.000	0.000
32	A	206	LEU	0	-0.001	0.005	22.599	0.018	0.018	0.000	0.000	0.000	0.000
33	A	207	LEU	0	0.052	0.022	16.179	0.016	0.016	0.000	0.000	0.000	0.000
34	A	208	ASN	0	0.027	-0.001	20.455	0.039	0.039	0.000	0.000	0.000	0.000
35	A	209	THR	0	-0.016	0.001	22.514	0.018	0.018	0.000	0.000	0.000	0.000
36	A	210	ILE	0	0.012	0.019	21.237	0.009	0.009	0.000	0.000	0.000	0.000
37	A	211	ILE	0	-0.021	-0.013	18.691	0.016	0.016	0.000	0.000	0.000	0.000
38	A	212	ARG	1	0.881	0.943	22.774	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	213	THR	0	-0.062	-0.043	26.020	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	214	LEU	0	-0.016	-0.002	24.268	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	215	GLY	0	0.036	0.034	23.895	0.014	0.014	0.000	0.000	0.000	0.000
42	A	216	TYR	0	0.018	0.000	14.257	0.001	0.001	0.000	0.000	0.000	0.000
43	A	217	PRO	0	0.020	0.002	18.633	0.003	0.003	0.000	0.000	0.000	0.000
44	A	218	PHE	0	0.054	0.036	18.674	0.005	0.005	0.000	0.000	0.000	0.000
45	A	219	SER	0	-0.028	-0.036	18.153	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	220	ASN	0	-0.029	-0.028	13.289	0.030	0.030	0.000	0.000	0.000	0.000
47	A	221	ASP	-1	-0.751	-0.856	13.983	0.241	0.241	0.000	0.000	0.000	0.000
48	A	222	LEU	0	0.008	0.004	15.749	-0.041	-0.041	0.000	0.000	0.000	0.000
49	A	223	MET	0	-0.042	-0.019	11.845	-0.071	-0.071	0.000	0.000	0.000	0.000
50	A	224	LEU	0	-0.046	-0.014	10.119	-0.080	-0.080	0.000	0.000	0.000	0.000
51	A	225	GLU	-1	-0.747	-0.871	12.144	-0.223	-0.223	0.000	0.000	0.000	0.000
52	A	226	ALA	0	0.009	0.007	13.247	-0.063	-0.063	0.000	0.000	0.000	0.000
53	A	227	ARG	1	0.810	0.871	6.558	-0.260	-0.260	0.000	0.000	0.000	0.000
54	A	228	ASP	-1	-0.815	-0.882	10.211	-0.170	-0.170	0.000	0.000	0.000	0.000
55	A	229	ARG	1	0.804	0.895	12.047	0.194	0.194	0.000	0.000	0.000	0.000
56	A	230	ILE	0	0.001	-0.007	10.204	-0.041	-0.041	0.000	0.000	0.000	0.000
57	A	231	ARG	1	0.772	0.868	7.111	0.997	0.997	0.000	0.000	0.000	0.000
58	A	232	ALA	0	-0.019	0.003	11.166	0.027	0.027	0.000	0.000	0.000	0.000
59	A	233	GLU	-1	-0.948	-0.977	14.957	-0.419	-0.419	0.000	0.000	0.000	0.000
60	A	234	LEU	0	-0.053	-0.021	11.837	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	235	PRO	0	0.020	0.024	11.368	-0.198	-0.198	0.000	0.000	0.000	0.000
62	A	236	ASP	-1	-0.896	-0.945	11.377	-0.848	-0.848	0.000	0.000	0.000	0.000
63	A	237	PHE	0	-0.015	0.000	9.029	-0.277	-0.277	0.000	0.000	0.000	0.000
64	A	238	THR	0	-0.028	-0.019	2.558	0.086	0.702	1.473	-0.501	-1.587	0.001
65	A	239	LEU	0	-0.007	0.007	4.662	-0.290	-0.046	-0.001	-0.031	-0.212	0.000
66	A	240	TYR	0	-0.075	-0.061	2.471	-8.062	-4.101	5.817	-2.956	-6.823	-0.031
67	A	241	LYS	1	0.796	0.895	3.890	1.261	1.795	0.006	-0.168	-0.371	0.000
68	A	242	ILE	0	-0.006	-0.012	6.051	0.250	0.250	0.000	0.000	0.000	0.000
69	A	243	SER	0	0.005	0.005	8.863	0.230	0.230	0.000	0.000	0.000	0.000
70	A	244	PRO	0	0.034	0.014	10.709	-0.054	-0.054	0.000	0.000	0.000	0.000
71	A	245	THR	0	0.021	-0.011	12.463	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	246	ARG	1	0.726	0.837	12.003	0.253	0.253	0.000	0.000	0.000	0.000
73	A	247	PHE	0	0.009	-0.007	7.160	0.075	0.075	0.000	0.000	0.000	0.000
74	A	248	GLY	0	0.010	0.005	7.370	0.315	0.315	0.000	0.000	0.000	0.000
75	A	249	LEU	0	0.012	0.006	6.906	-0.557	-0.557	0.000	0.000	0.000	0.000
76	A	250	LEU	0	0.021	0.007	6.386	0.253	0.253	0.000	0.000	0.000	0.000
77	A	251	LEU	0	0.028	0.017	8.549	-0.113	-0.113	0.000	0.000	0.000	0.000
78	A	252	PRO	0	0.019	0.002	9.864	0.147	0.147	0.000	0.000	0.000	0.000
79	A	253	ARG	1	0.908	0.956	12.475	0.763	0.763	0.000	0.000	0.000	0.000
80	A	254	GLN	0	-0.045	-0.044	14.253	-0.037	-0.037	0.000	0.000	0.000	0.000
81	A	255	GLN	0	0.006	-0.004	12.671	-0.057	-0.057	0.000	0.000	0.000	0.000
82	A	256	GLN	0	0.003	0.003	16.078	0.016	0.016	0.000	0.000	0.000	0.000
83	A	257	GLU	-1	-0.938	-0.948	17.486	-0.526	-0.526	0.000	0.000	0.000	0.000
84	A	258	GLU	-1	-0.869	-0.929	15.572	-0.903	-0.903	0.000	0.000	0.000	0.000
85	A	259	THR	0	-0.045	-0.048	16.763	-0.029	-0.029	0.000	0.000	0.000	0.000
86	A	260	GLU	-1	-0.722	-0.826	17.823	-0.566	-0.566	0.000	0.000	0.000	0.000
87	A	261	SER	0	0.021	0.014	19.701	0.043	0.043	0.000	0.000	0.000	0.000
88	A	262	VAL	0	0.044	0.027	13.828	0.040	0.040	0.000	0.000	0.000	0.000
89	A	263	CYS	0	-0.047	-0.024	17.252	0.007	0.007	0.000	0.000	0.000	0.000
90	A	264	LEU	0	0.011	0.000	18.709	0.044	0.044	0.000	0.000	0.000	0.000
91	A	265	ARG	1	0.887	0.945	18.075	0.546	0.546	0.000	0.000	0.000	0.000
92	A	266	LEU	0	0.006	0.004	13.271	0.032	0.032	0.000	0.000	0.000	0.000
93	A	267	LEU	0	-0.024	-0.002	17.412	0.045	0.045	0.000	0.000	0.000	0.000
94	A	268	ARG	1	0.906	0.948	20.919	0.286	0.286	0.000	0.000	0.000	0.000
95	A	269	ALA	0	0.014	0.010	17.777	0.041	0.041	0.000	0.000	0.000	0.000
96	A	270	PHE	0	-0.044	-0.027	14.916	0.041	0.041	0.000	0.000	0.000	0.000
97	A	271	GLU	-1	-0.868	-0.903	20.882	-0.235	-0.235	0.000	0.000	0.000	0.000
98	A	272	SER	0	-0.026	-0.009	22.815	0.034	0.034	0.000	0.000	0.000	0.000
99	A	273	PRO	0	-0.018	-0.030	22.548	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	274	VAL	0	0.026	0.032	17.250	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	275	VAL	0	-0.028	-0.022	20.258	0.022	0.022	0.000	0.000	0.000	0.000
102	A	276	CYS	0	0.010	0.027	18.782	0.009	0.009	0.000	0.000	0.000	0.000
103	A	277	ARG	1	0.810	0.858	19.031	-0.214	-0.214	0.000	0.000	0.000	0.000
104	A	278	GLY	0	0.042	0.033	23.319	0.004	0.004	0.000	0.000	0.000	0.000
105	A	279	ILE	0	-0.022	-0.003	24.772	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	280	PRO	0	0.001	0.007	23.929	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	281	ILE	0	-0.004	-0.016	21.478	0.009	0.009	0.000	0.000	0.000	0.000
108	A	282	LYS	1	0.837	0.917	22.408	0.196	0.196	0.000	0.000	0.000	0.000
109	A	283	ALA	0	-0.001	0.010	18.986	0.005	0.005	0.000	0.000	0.000	0.000
110	A	284	ASN	0	-0.014	-0.007	21.028	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	285	VAL	0	0.008	0.009	16.981	0.013	0.013	0.000	0.000	0.000	0.000
112	A	286	GLY	0	0.042	0.048	18.762	0.013	0.013	0.000	0.000	0.000	0.000
113	A	287	LEU	0	-0.021	-0.017	15.925	-0.068	-0.068	0.000	0.000	0.000	0.000
114	A	288	GLY	0	0.043	0.033	16.266	0.057	0.057	0.000	0.000	0.000	0.000
115	A	289	VAL	0	-0.007	-0.023	15.654	-0.112	-0.112	0.000	0.000	0.000	0.000
116	A	290	LEU	0	-0.012	-0.015	15.112	0.101	0.101	0.000	0.000	0.000	0.000
117	A	291	PRO	0	-0.011	-0.002	15.533	-0.109	-0.109	0.000	0.000	0.000	0.000
118	A	292	LEU	0	-0.035	-0.008	13.490	0.042	0.042	0.000	0.000	0.000	0.000
119	A	293	ALA	0	0.010	-0.009	17.314	-0.059	-0.059	0.000	0.000	0.000	0.000
120	A	294	ASP	-1	-0.864	-0.953	17.571	-0.561	-0.561	0.000	0.000	0.000	0.000
121	A	295	ASP	-1	-0.936	-0.960	19.486	-0.366	-0.366	0.000	0.000	0.000	0.000
122	A	296	THR	0	-0.039	-0.042	21.424	0.036	0.036	0.000	0.000	0.000	0.000
123	A	297	LEU	0	0.006	-0.001	19.868	0.023	0.023	0.000	0.000	0.000	0.000
124	A	298	ASP	-1	-0.792	-0.878	17.353	-0.490	-0.490	0.000	0.000	0.000	0.000
125	A	299	GLY	0	-0.054	-0.040	14.487	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	300	ASP	-1	-0.911	-0.944	14.932	-0.329	-0.329	0.000	0.000	0.000	0.000
127	A	301	GLN	0	-0.065	-0.014	17.372	0.087	0.087	0.000	0.000	0.000	0.000
128	A	302	ASP	-1	-0.875	-0.939	14.784	-0.302	-0.302	0.000	0.000	0.000	0.000
129	A	303	TRP	0	0.093	0.023	9.581	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	304	LEU	0	-0.029	-0.008	10.345	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	305	ARG	1	0.954	0.963	13.731	0.223	0.223	0.000	0.000	0.000	0.000
132	A	306	LEU	0	-0.011	0.024	16.950	0.029	0.029	0.000	0.000	0.000	0.000
133	A	307	VAL	0	0.041	0.023	12.568	0.021	0.021	0.000	0.000	0.000	0.000
134	A	308	VAL	0	-0.031	-0.024	13.545	0.005	0.005	0.000	0.000	0.000	0.000
135	A	309	SER	0	-0.026	-0.028	15.935	0.049	0.049	0.000	0.000	0.000	0.000
136	A	310	ALA	0	-0.005	0.007	18.304	0.023	0.023	0.000	0.000	0.000	0.000
137	A	311	ALA	0	-0.002	0.002	16.195	0.007	0.007	0.000	0.000	0.000	0.000
138	A	312	ASP	-1	-0.854	-0.910	18.357	-0.228	-0.228	0.000	0.000	0.000	0.000
139	A	313	ASP	-1	-0.829	-0.904	21.289	-0.266	-0.266	0.000	0.000	0.000	0.000
140	A	314	ALA	0	0.004	-0.005	21.154	0.018	0.018	0.000	0.000	0.000	0.000
141	A	315	ARG	1	0.769	0.868	19.359	0.288	0.288	0.000	0.000	0.000	0.000
142	A	316	ASP	-1	-0.992	-0.987	24.170	-0.152	-0.152	0.000	0.000	0.000	0.000
143	A	317	ARG	1	0.851	0.910	25.853	0.293	0.293	0.000	0.000	0.000	0.000
144	A	318	GLY	0	-0.013	0.011	27.467	0.006	0.006	0.000	0.000	0.000	0.000
145	A	319	VAL	0	-0.073	-0.035	24.607	0.001	0.001	0.000	0.000	0.000	0.000
146	A	320	GLY	0	-0.009	-0.013	23.886	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	321	TRP	0	-0.001	-0.035	20.037	-0.034	-0.034	0.000	0.000	0.000	0.000
148	A	322	ALA	0	-0.011	0.012	20.706	0.035	0.035	0.000	0.000	0.000	0.000
149	A	323	ARG	1	0.822	0.872	20.338	0.489	0.489	0.000	0.000	0.000	0.000
150	A	324	TYR	0	0.024	-0.001	19.971	0.053	0.053	0.000	0.000	0.000	0.000
151	A	325	ASN	0	-0.049	-0.025	21.847	-0.026	-0.026	0.000	0.000	0.000	0.000
152	A	326	PRO	0	-0.001	0.014	24.206	0.024	0.024	0.000	0.000	0.000	0.000
153	A	327	PRO	0	-0.002	-0.014	27.117	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	328	LEU	0	0.009	0.008	28.527	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	329	ASP	-1	-0.845	-0.917	31.167	-0.165	-0.165	0.000	0.000	0.000	0.000
156	A	330	GLN	0	-0.013	-0.021	34.611	0.001	0.001	0.000	0.000	0.000	0.000
157	A	331	ALA	0	-0.020	-0.007	36.933	0.007	0.007	0.000	0.000	0.000	0.000
158	A	332	GLN	0	0.010	0.015	31.470	0.001	0.001	0.000	0.000	0.000	0.000
159	A	333	GLN	0	-0.106	-0.043	31.732	-0.003	-0.003	0.000	0.000	0.000	0.000

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