FMO DATABASE

FMODB ID: 2JJYR

Calculation Name: 5H45-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H45

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SKV2

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	152
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1327695.390666
FMO2-HF: Nuclear repulsion	1273634.217226
FMO2-HF: Total energy	-54061.17344
FMO2-MP2: Total energy	-54224.406205

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:272:GLY)

Summations of interaction energy for fragment #1(A:272:GLY)

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.
1.259	2.576	0.014	-0.474	-0.855	0.002

Interaction energy analysis for fragmet #1(A:272:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.004

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	274	PRO	0	-0.040	-0.024	3.836	-0.080	0.820	-0.003	-0.391	-0.506	0.002
4	A	275	GLY	0	0.034	0.018	6.196	0.397	0.397	0.000	0.000	0.000	0.000
5	A	276	SER	0	-0.062	-0.044	5.176	0.227	0.227	0.000	0.000	0.000	0.000
6	A	277	ALA	0	0.002	-0.007	6.709	-0.128	-0.128	0.000	0.000	0.000	0.000
7	A	278	VAL	0	0.029	0.033	8.488	0.054	0.054	0.000	0.000	0.000	0.000
8	A	279	ALA	0	0.011	0.008	10.982	-0.079	-0.079	0.000	0.000	0.000	0.000
9	A	280	LEU	0	-0.030	-0.004	14.715	0.033	0.033	0.000	0.000	0.000	0.000
10	A	281	ALA	0	0.031	0.014	17.505	-0.030	-0.030	0.000	0.000	0.000	0.000
11	A	282	LEU	0	-0.042	-0.020	19.873	0.001	0.001	0.000	0.000	0.000	0.000
12	A	283	ALA	0	0.021	0.008	22.368	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	284	GLY	0	0.016	0.002	24.296	0.000	0.000	0.000	0.000	0.000	0.000
14	A	285	GLU	-1	-0.844	-0.930	27.739	0.072	0.072	0.000	0.000	0.000	0.000
15	A	286	ARG	1	0.833	0.927	22.137	-0.169	-0.169	0.000	0.000	0.000	0.000
16	A	287	ALA	0	-0.005	0.007	22.221	0.004	0.004	0.000	0.000	0.000	0.000
17	A	288	LEU	0	-0.005	-0.002	18.781	0.006	0.006	0.000	0.000	0.000	0.000
18	A	289	ALA	0	0.037	0.026	14.162	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	290	LEU	0	-0.032	-0.019	14.557	0.029	0.029	0.000	0.000	0.000	0.000
20	A	291	GLU	-1	-0.791	-0.861	7.985	1.188	1.188	0.000	0.000	0.000	0.000
21	A	292	VAL	0	-0.021	-0.019	11.268	-0.038	-0.038	0.000	0.000	0.000	0.000
22	A	293	GLN	0	-0.023	-0.018	9.264	-0.137	-0.137	0.000	0.000	0.000	0.000
23	A	294	ALA	0	-0.011	-0.021	10.683	-0.039	-0.039	0.000	0.000	0.000	0.000
24	A	295	LEU	0	0.009	0.017	11.254	-0.033	-0.033	0.000	0.000	0.000	0.000
25	A	296	ALA	0	0.023	-0.004	13.657	0.020	0.020	0.000	0.000	0.000	0.000
26	A	297	ALA	0	0.014	0.015	15.677	-0.036	-0.036	0.000	0.000	0.000	0.000
27	A	298	LYS	1	0.956	0.975	18.407	0.169	0.169	0.000	0.000	0.000	0.000
28	A	299	THR	0	-0.034	-0.015	22.037	0.010	0.010	0.000	0.000	0.000	0.000
29	A	300	PRO	0	-0.036	-0.015	24.483	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	301	PHE	0	-0.033	-0.013	26.636	0.004	0.004	0.000	0.000	0.000	0.000
31	A	302	PRO	0	0.007	-0.005	29.396	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	303	ALA	0	0.013	0.010	29.639	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	304	PRO	0	-0.017	0.011	24.160	0.005	0.005	0.000	0.000	0.000	0.000
34	A	305	ARG	1	0.865	0.908	23.250	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	306	ARG	1	0.894	0.942	22.223	0.019	0.019	0.000	0.000	0.000	0.000
36	A	307	VAL	0	-0.031	-0.010	20.002	0.008	0.008	0.000	0.000	0.000	0.000
37	A	308	VAL	0	0.040	0.021	19.870	0.005	0.005	0.000	0.000	0.000	0.000
38	A	309	GLN	0	0.005	-0.009	18.323	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	310	GLY	0	-0.002	-0.002	19.110	0.017	0.017	0.000	0.000	0.000	0.000
40	A	311	LEU	0	0.027	0.014	17.003	0.002	0.002	0.000	0.000	0.000	0.000
41	A	312	ASP	-1	-0.805	-0.919	21.570	0.047	0.047	0.000	0.000	0.000	0.000
42	A	313	GLY	0	0.025	0.010	23.759	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	314	ARG	1	0.977	0.982	24.968	-0.040	-0.040	0.000	0.000	0.000	0.000
44	A	315	ARG	1	0.772	0.847	23.601	-0.046	-0.046	0.000	0.000	0.000	0.000
45	A	316	VAL	0	-0.038	-0.013	19.709	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	317	ASP	-1	-0.862	-0.938	22.053	0.001	0.001	0.000	0.000	0.000	0.000
47	A	318	VAL	0	-0.062	-0.028	24.762	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	319	VAL	0	0.004	0.005	18.939	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	320	LEU	0	0.019	0.007	18.917	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	321	ALA	0	0.023	0.018	21.888	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	322	VAL	0	-0.041	-0.010	22.879	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	323	LEU	0	-0.022	-0.011	17.385	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	324	GLU	-1	-0.827	-0.901	21.409	-0.066	-0.066	0.000	0.000	0.000	0.000
54	A	325	ARG	1	0.773	0.862	23.865	0.042	0.042	0.000	0.000	0.000	0.000
55	A	326	ARG	1	0.839	0.905	24.780	0.039	0.039	0.000	0.000	0.000	0.000
56	A	327	LEU	0	-0.024	-0.014	19.507	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	328	GLY	0	-0.005	0.025	22.480	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	329	LEU	0	0.004	0.012	16.908	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	330	PRO	0	0.004	-0.003	20.105	0.019	0.019	0.000	0.000	0.000	0.000
60	A	331	LEU	0	0.020	-0.005	18.628	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	332	ALA	0	0.014	0.019	22.262	0.010	0.010	0.000	0.000	0.000	0.000
62	A	333	ASN	0	-0.004	-0.002	24.246	0.002	0.002	0.000	0.000	0.000	0.000
63	A	334	LEU	0	-0.015	-0.004	18.457	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	335	ASP	-1	-0.746	-0.839	20.723	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	336	VAL	0	-0.020	-0.022	17.211	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	337	TYR	0	-0.043	-0.015	16.355	0.023	0.023	0.000	0.000	0.000	0.000
67	A	338	VAL	0	0.007	-0.006	15.340	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	339	ASN	0	-0.003	-0.018	13.807	-0.045	-0.045	0.000	0.000	0.000	0.000
69	A	340	LEU	0	-0.033	0.004	14.146	0.030	0.030	0.000	0.000	0.000	0.000
70	A	341	ALA	0	0.016	0.016	12.732	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	342	GLY	0	0.050	0.012	14.739	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	343	GLY	0	-0.016	0.001	17.206	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	344	LEU	0	-0.011	-0.004	20.108	-0.031	-0.031	0.000	0.000	0.000	0.000
74	A	345	LYS	1	0.882	0.943	21.124	-0.163	-0.163	0.000	0.000	0.000	0.000
75	A	346	VAL	0	-0.018	-0.003	20.982	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	347	GLN	0	-0.009	0.000	22.677	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	348	ASP	-1	-0.680	-0.834	22.102	0.094	0.094	0.000	0.000	0.000	0.000
78	A	349	PRO	0	-0.007	0.002	22.516	0.003	0.003	0.000	0.000	0.000	0.000
79	A	350	GLY	0	-0.013	0.002	21.867	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	351	LEU	0	0.027	0.002	17.376	0.004	0.004	0.000	0.000	0.000	0.000
81	A	352	ASP	-1	-0.728	-0.829	17.569	0.038	0.038	0.000	0.000	0.000	0.000
82	A	353	LEU	0	-0.038	0.000	15.906	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	354	ALA	0	0.037	0.008	13.111	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	355	VAL	0	0.022	0.015	13.229	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	356	ALA	0	0.005	-0.008	14.914	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	357	LEU	0	-0.002	-0.015	11.940	-0.035	-0.035	0.000	0.000	0.000	0.000
87	A	358	ALA	0	0.014	0.021	10.156	-0.079	-0.079	0.000	0.000	0.000	0.000
88	A	359	VAL	0	0.042	-0.004	11.178	-0.070	-0.070	0.000	0.000	0.000	0.000
89	A	360	TYR	0	0.008	0.005	13.743	-0.047	-0.047	0.000	0.000	0.000	0.000
90	A	361	SER	0	-0.036	-0.050	8.080	-0.059	-0.059	0.000	0.000	0.000	0.000
91	A	362	ALA	0	0.031	0.005	10.289	-0.112	-0.112	0.000	0.000	0.000	0.000
92	A	363	VAL	0	-0.074	-0.028	11.141	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	364	VAL	0	-0.065	-0.022	12.211	0.006	0.006	0.000	0.000	0.000	0.000
94	A	365	GLY	0	0.003	0.010	10.308	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	366	ARG	1	0.896	0.945	8.211	0.311	0.311	0.000	0.000	0.000	0.000
96	A	367	PRO	0	0.025	0.035	3.618	0.174	0.390	0.019	-0.066	-0.169	0.000
97	A	368	LEU	0	0.012	0.013	5.180	0.279	0.279	0.000	0.000	0.000	0.000
98	A	369	PRO	0	-0.026	-0.021	4.763	-0.070	0.106	-0.001	-0.008	-0.166	0.000
99	A	370	ALA	0	0.033	0.010	4.521	0.109	0.134	-0.001	-0.009	-0.014	0.000
100	A	371	ASP	-1	-0.797	-0.856	6.017	0.033	0.033	0.000	0.000	0.000	0.000
101	A	372	LEU	0	-0.019	0.001	8.969	-0.049	-0.049	0.000	0.000	0.000	0.000
102	A	373	ALA	0	-0.003	0.002	10.286	0.063	0.063	0.000	0.000	0.000	0.000
103	A	374	LEU	0	-0.020	-0.014	11.536	-0.052	-0.052	0.000	0.000	0.000	0.000
104	A	375	VAL	0	-0.015	-0.015	15.119	0.022	0.022	0.000	0.000	0.000	0.000
105	A	376	GLY	0	-0.002	-0.022	18.705	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	377	GLU	-1	-0.825	-0.884	20.819	0.026	0.026	0.000	0.000	0.000	0.000
107	A	378	VAL	0	-0.025	-0.020	20.161	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	379	GLY	0	0.009	0.015	23.479	0.004	0.004	0.000	0.000	0.000	0.000
109	A	380	LEU	0	0.048	0.005	25.984	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	381	ALA	0	-0.051	-0.004	28.371	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	382	GLY	0	0.021	0.016	24.291	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	383	GLU	-1	-0.848	-0.920	23.906	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	384	VAL	0	0.006	-0.011	20.955	0.005	0.005	0.000	0.000	0.000	0.000
114	A	385	ARG	1	0.809	0.896	24.025	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	386	ARG	1	0.993	0.971	25.301	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	387	VAL	0	0.026	0.021	23.304	0.001	0.001	0.000	0.000	0.000	0.000
117	A	388	ALA	0	0.024	0.017	26.688	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	389	GLY	0	0.034	0.005	26.141	0.006	0.006	0.000	0.000	0.000	0.000
119	A	390	LEU	0	-0.001	0.008	22.855	0.009	0.009	0.000	0.000	0.000	0.000
120	A	391	GLU	-1	-0.825	-0.931	23.940	0.051	0.051	0.000	0.000	0.000	0.000
121	A	392	ARG	1	0.795	0.884	24.895	-0.076	-0.076	0.000	0.000	0.000	0.000
122	A	393	ARG	1	0.739	0.837	20.671	-0.082	-0.082	0.000	0.000	0.000	0.000
123	A	394	LEU	0	0.022	0.009	19.838	0.016	0.016	0.000	0.000	0.000	0.000
124	A	395	ARG	1	1.002	1.008	20.519	-0.063	-0.063	0.000	0.000	0.000	0.000
125	A	396	GLU	-1	-0.826	-0.876	19.140	0.187	0.187	0.000	0.000	0.000	0.000
126	A	397	GLY	0	0.024	0.001	16.767	0.024	0.024	0.000	0.000	0.000	0.000
127	A	398	GLU	-1	-0.931	-0.970	16.860	0.091	0.091	0.000	0.000	0.000	0.000
128	A	399	ARG	1	0.817	0.892	18.447	-0.176	-0.176	0.000	0.000	0.000	0.000
129	A	400	ALA	0	-0.094	-0.050	15.461	0.008	0.008	0.000	0.000	0.000	0.000
130	A	401	GLY	0	-0.004	0.002	14.618	0.043	0.043	0.000	0.000	0.000	0.000
131	A	402	PHE	0	-0.052	-0.021	9.672	0.006	0.006	0.000	0.000	0.000	0.000
132	A	403	GLY	0	0.009	0.011	13.195	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	404	ARG	1	0.786	0.853	10.450	0.061	0.061	0.000	0.000	0.000	0.000
134	A	405	PHE	0	0.051	0.024	14.073	0.023	0.023	0.000	0.000	0.000	0.000
135	A	406	LEU	0	-0.046	-0.001	14.522	-0.025	-0.025	0.000	0.000	0.000	0.000
136	A	407	HIS	0	0.094	0.033	17.332	0.019	0.019	0.000	0.000	0.000	0.000
137	A	408	PRO	0	-0.001	-0.010	20.460	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	409	GLY	0	-0.044	-0.008	23.904	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	410	ASN	0	-0.049	-0.033	19.474	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	411	LEU	0	-0.033	0.002	18.419	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	412	LYS	1	0.870	0.912	22.416	0.050	0.050	0.000	0.000	0.000	0.000
142	A	413	ARG	1	0.874	0.926	23.374	0.064	0.064	0.000	0.000	0.000	0.000
143	A	414	LEU	0	0.069	0.035	18.179	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	415	GLN	0	-0.031	-0.035	19.070	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	416	GLU	-1	-0.707	-0.819	19.752	-0.066	-0.066	0.000	0.000	0.000	0.000
146	A	417	ALA	0	0.027	0.012	15.786	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	418	VAL	0	0.008	-0.005	15.198	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	419	GLU	-1	-0.907	-0.943	15.638	-0.160	-0.160	0.000	0.000	0.000	0.000
149	A	420	ALA	0	-0.053	-0.022	16.258	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	421	TYR	0	-0.027	-0.027	11.002	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	422	LEU	0	-0.050	-0.007	9.634	-0.084	-0.084	0.000	0.000	0.000	0.000
152	A	423	ALA	0	-0.005	0.017	12.572	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:272:GLY)