FMO DATABASE

FMODB ID: 49VJN

Calculation Name: 1R62-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R62

Chain ID: A

ChEMBL ID:

UniProt ID: P0AFB5

Base Structure: X-ray

Registration Date: 2023-09-19

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	136
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1233682.409124
FMO2-HF: Nuclear repulsion	1181063.34462
FMO2-HF: Total energy	-52619.064504
FMO2-MP2: Total energy	-52776.356837

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:194:ARG)

Summations of interaction energy for fragment #1(A:194:ARG)

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.
-72.022	-66.809	0.515	-2.896	-2.832	-0.021

Interaction energy analysis for fragmet #1(A:194:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.939 / q_NPA : 0.967

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	196	THR	0	-0.018	-0.018	3.563	2.145	4.025	-0.009	-0.919	-0.952	0.000
4	A	197	GLU	-1	-0.878	-0.927	6.253	-27.165	-27.165	0.000	0.000	0.000	0.000
5	A	198	SER	0	0.017	0.005	8.584	0.804	0.804	0.000	0.000	0.000	0.000
6	A	199	ILE	0	0.080	0.034	9.538	-0.444	-0.444	0.000	0.000	0.000	0.000
7	A	200	HIS	0	0.053	0.036	11.255	0.811	0.811	0.000	0.000	0.000	0.000
8	A	201	LYS	1	0.944	0.986	11.249	20.663	20.663	0.000	0.000	0.000	0.000
9	A	202	VAL	0	0.047	0.029	9.012	0.430	0.430	0.000	0.000	0.000	0.000
10	A	203	ALA	0	0.008	0.006	12.181	0.759	0.759	0.000	0.000	0.000	0.000
11	A	204	GLU	-1	-0.750	-0.859	15.369	-12.476	-12.476	0.000	0.000	0.000	0.000
12	A	205	ARG	1	0.810	0.911	9.784	21.581	21.581	0.000	0.000	0.000	0.000
13	A	206	VAL	0	0.016	0.006	14.968	0.531	0.531	0.000	0.000	0.000	0.000
14	A	207	VAL	0	-0.014	0.002	17.464	0.638	0.638	0.000	0.000	0.000	0.000
15	A	208	THR	0	-0.030	-0.014	19.700	0.643	0.643	0.000	0.000	0.000	0.000
16	A	209	LEU	0	-0.040	-0.003	16.876	0.544	0.544	0.000	0.000	0.000	0.000
17	A	210	VAL	0	0.032	0.007	20.781	0.396	0.396	0.000	0.000	0.000	0.000
18	A	211	SER	0	-0.065	-0.048	23.070	0.550	0.550	0.000	0.000	0.000	0.000
19	A	212	MET	0	-0.040	-0.026	23.149	0.405	0.405	0.000	0.000	0.000	0.000
20	A	213	GLU	-1	-0.880	-0.932	23.567	-11.273	-11.273	0.000	0.000	0.000	0.000
21	A	214	LEU	0	-0.057	-0.025	26.363	0.134	0.134	0.000	0.000	0.000	0.000
22	A	215	PRO	0	-0.002	0.009	29.008	0.179	0.179	0.000	0.000	0.000	0.000
23	A	216	ASP	-1	-0.888	-0.945	32.578	-8.108	-8.108	0.000	0.000	0.000	0.000
24	A	217	ASN	0	-0.106	-0.048	35.171	-0.127	-0.127	0.000	0.000	0.000	0.000
25	A	218	VAL	0	0.026	0.019	29.322	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	219	ARG	1	0.842	0.921	29.966	8.656	8.656	0.000	0.000	0.000	0.000
27	A	220	LEU	0	0.013	0.011	22.345	-0.083	-0.083	0.000	0.000	0.000	0.000
28	A	221	ILE	0	-0.051	-0.021	26.422	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	222	ARG	1	0.833	0.892	21.597	11.625	11.625	0.000	0.000	0.000	0.000
30	A	223	ASP	-1	-0.798	-0.881	22.663	-10.430	-10.430	0.000	0.000	0.000	0.000
31	A	224	TYR	0	-0.031	-0.053	19.207	-0.334	-0.334	0.000	0.000	0.000	0.000
32	A	225	ASP	-1	-0.762	-0.851	19.548	-12.419	-12.419	0.000	0.000	0.000	0.000
33	A	226	PRO	0	-0.051	-0.047	19.035	-0.711	-0.711	0.000	0.000	0.000	0.000
34	A	227	SER	0	-0.088	-0.052	19.500	-0.372	-0.372	0.000	0.000	0.000	0.000
35	A	228	LEU	0	-0.042	-0.006	14.507	-0.398	-0.398	0.000	0.000	0.000	0.000
36	A	229	PRO	0	-0.047	-0.027	13.943	-0.383	-0.383	0.000	0.000	0.000	0.000
37	A	230	GLU	-1	-0.940	-0.963	10.094	-22.679	-22.679	0.000	0.000	0.000	0.000
38	A	231	LEU	0	-0.006	-0.018	7.845	0.342	0.342	0.000	0.000	0.000	0.000
39	A	232	ALA	0	-0.022	-0.002	4.040	-1.664	-1.447	0.004	-0.100	-0.122	0.001
40	A	233	HIS	0	-0.065	-0.054	3.239	3.799	4.278	0.020	-0.129	-0.370	0.000
41	A	234	ASP	-1	-0.836	-0.919	2.663	-45.795	-43.311	0.500	-1.714	-1.270	-0.022
42	A	235	PRO	0	-0.021	-0.043	4.027	4.291	4.444	0.000	-0.034	-0.118	0.000
43	A	236	ASP	-1	-0.827	-0.907	7.006	-22.479	-22.479	0.000	0.000	0.000	0.000
44	A	237	GLN	0	-0.043	-0.018	7.037	1.532	1.532	0.000	0.000	0.000	0.000
45	A	238	ILE	0	0.004	-0.009	7.373	2.197	2.197	0.000	0.000	0.000	0.000
46	A	239	GLU	-1	-0.845	-0.915	10.015	-16.559	-16.559	0.000	0.000	0.000	0.000
47	A	240	GLN	0	0.003	0.007	12.259	2.112	2.112	0.000	0.000	0.000	0.000
48	A	241	VAL	0	-0.040	-0.021	11.938	1.207	1.207	0.000	0.000	0.000	0.000
49	A	242	LEU	0	0.020	-0.004	13.876	1.048	1.048	0.000	0.000	0.000	0.000
50	A	243	LEU	0	0.009	0.015	16.116	0.885	0.885	0.000	0.000	0.000	0.000
51	A	244	ASN	0	-0.058	-0.032	17.187	1.392	1.392	0.000	0.000	0.000	0.000
52	A	245	ILE	0	-0.038	-0.014	17.386	0.589	0.589	0.000	0.000	0.000	0.000
53	A	246	VAL	0	0.028	0.016	20.012	0.545	0.545	0.000	0.000	0.000	0.000
54	A	247	ARG	1	0.903	0.946	20.251	13.105	13.105	0.000	0.000	0.000	0.000
55	A	248	ASN	0	-0.082	-0.033	23.453	0.425	0.425	0.000	0.000	0.000	0.000
56	A	249	ALA	0	0.073	0.033	24.656	0.369	0.369	0.000	0.000	0.000	0.000
57	A	250	LEU	0	-0.016	-0.010	25.992	0.363	0.363	0.000	0.000	0.000	0.000
58	A	251	GLN	0	-0.058	-0.032	27.975	0.467	0.467	0.000	0.000	0.000	0.000
59	A	252	ALA	0	-0.044	-0.009	29.270	0.294	0.294	0.000	0.000	0.000	0.000
60	A	253	LEU	0	-0.064	-0.027	30.039	0.249	0.249	0.000	0.000	0.000	0.000
61	A	254	GLY	0	0.037	0.034	32.418	0.285	0.285	0.000	0.000	0.000	0.000
62	A	255	PRO	0	-0.044	-0.051	34.428	-0.038	-0.038	0.000	0.000	0.000	0.000
63	A	256	GLU	-1	-0.915	-0.948	37.216	-7.051	-7.051	0.000	0.000	0.000	0.000
64	A	257	GLY	0	-0.040	-0.004	33.977	0.051	0.051	0.000	0.000	0.000	0.000
65	A	258	GLY	0	0.004	-0.022	33.534	0.073	0.073	0.000	0.000	0.000	0.000
66	A	259	GLU	-1	-0.914	-0.942	29.605	-9.001	-9.001	0.000	0.000	0.000	0.000
67	A	260	ILE	0	0.047	0.019	24.355	-0.081	-0.081	0.000	0.000	0.000	0.000
68	A	261	ILE	0	-0.016	-0.013	24.439	-0.094	-0.094	0.000	0.000	0.000	0.000
69	A	262	LEU	0	-0.008	0.009	17.803	-0.297	-0.297	0.000	0.000	0.000	0.000
70	A	263	ARG	1	0.791	0.888	21.128	10.839	10.839	0.000	0.000	0.000	0.000
71	A	264	THR	0	-0.038	-0.031	16.384	-0.312	-0.312	0.000	0.000	0.000	0.000
72	A	265	ARG	1	0.843	0.894	18.391	12.083	12.083	0.000	0.000	0.000	0.000
73	A	266	THR	0	0.022	0.014	17.915	-0.897	-0.897	0.000	0.000	0.000	0.000
74	A	267	ALA	0	-0.038	-0.011	18.176	0.713	0.713	0.000	0.000	0.000	0.000
75	A	268	PHE	0	0.020	-0.013	19.072	-0.623	-0.623	0.000	0.000	0.000	0.000
76	A	269	GLN	0	-0.100	-0.057	21.316	0.403	0.403	0.000	0.000	0.000	0.000
77	A	270	LEU	0	0.060	0.048	17.426	0.549	0.549	0.000	0.000	0.000	0.000
78	A	271	THR	0	-0.014	-0.010	19.596	-0.474	-0.474	0.000	0.000	0.000	0.000
79	A	272	LEU	0	-0.015	0.000	14.225	0.255	0.255	0.000	0.000	0.000	0.000
80	A	273	HIS	0	0.030	0.009	14.890	0.440	0.440	0.000	0.000	0.000	0.000
81	A	274	GLY	0	0.010	0.010	19.219	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	275	GLU	-1	-0.836	-0.893	18.098	-15.689	-15.689	0.000	0.000	0.000	0.000
83	A	276	ARG	1	0.931	0.968	19.863	11.539	11.539	0.000	0.000	0.000	0.000
84	A	277	TYR	0	-0.009	-0.010	13.559	-0.765	-0.765	0.000	0.000	0.000	0.000
85	A	278	ARG	1	0.869	0.905	17.920	15.784	15.784	0.000	0.000	0.000	0.000
86	A	279	LEU	0	-0.003	-0.009	16.211	0.572	0.572	0.000	0.000	0.000	0.000
87	A	280	ALA	0	0.043	0.030	14.441	-1.017	-1.017	0.000	0.000	0.000	0.000
88	A	281	ALA	0	0.057	0.026	12.804	0.746	0.746	0.000	0.000	0.000	0.000
89	A	282	ARG	1	0.863	0.925	14.842	11.555	11.555	0.000	0.000	0.000	0.000
90	A	283	ILE	0	-0.028	-0.027	13.133	0.109	0.109	0.000	0.000	0.000	0.000
91	A	284	ASP	-1	-0.767	-0.852	17.243	-12.267	-12.267	0.000	0.000	0.000	0.000
92	A	285	VAL	0	-0.005	-0.004	19.544	-0.178	-0.178	0.000	0.000	0.000	0.000
93	A	286	GLU	-1	-0.827	-0.927	22.169	-9.631	-9.631	0.000	0.000	0.000	0.000
94	A	287	ASP	-1	-0.818	-0.861	25.868	-9.719	-9.719	0.000	0.000	0.000	0.000
95	A	288	ASN	0	-0.021	-0.010	28.714	0.407	0.407	0.000	0.000	0.000	0.000
96	A	289	GLY	0	0.113	0.030	32.398	-0.035	-0.035	0.000	0.000	0.000	0.000
97	A	290	PRO	0	-0.033	0.002	34.978	0.045	0.045	0.000	0.000	0.000	0.000
98	A	291	GLY	0	0.007	0.012	37.346	0.143	0.143	0.000	0.000	0.000	0.000
99	A	292	ILE	0	-0.053	-0.010	32.629	-0.171	-0.171	0.000	0.000	0.000	0.000
100	A	313	GLY	0	0.057	0.017	25.673	0.118	0.118	0.000	0.000	0.000	0.000
101	A	314	LEU	0	0.032	0.009	21.406	-0.268	-0.268	0.000	0.000	0.000	0.000
102	A	315	GLY	0	0.083	0.041	20.314	-0.527	-0.527	0.000	0.000	0.000	0.000
103	A	316	LEU	0	0.032	0.012	19.277	-0.580	-0.580	0.000	0.000	0.000	0.000
104	A	317	SER	0	-0.063	-0.027	19.545	-0.319	-0.319	0.000	0.000	0.000	0.000
105	A	318	ILE	0	-0.003	-0.001	15.557	-0.522	-0.522	0.000	0.000	0.000	0.000
106	A	319	ALA	0	0.025	0.011	15.224	-0.974	-0.974	0.000	0.000	0.000	0.000
107	A	320	ARG	1	0.962	0.969	14.799	11.712	11.712	0.000	0.000	0.000	0.000
108	A	321	ASN	0	0.039	0.030	14.288	-1.020	-1.020	0.000	0.000	0.000	0.000
109	A	322	LEU	0	0.010	0.003	10.314	-0.994	-0.994	0.000	0.000	0.000	0.000
110	A	323	ILE	0	0.009	0.013	10.134	-1.674	-1.674	0.000	0.000	0.000	0.000
111	A	324	ASP	-1	-0.912	-0.955	11.628	-16.936	-16.936	0.000	0.000	0.000	0.000
112	A	325	GLN	0	-0.078	-0.031	8.467	-2.365	-2.365	0.000	0.000	0.000	0.000
113	A	326	HIS	0	-0.022	-0.001	5.844	-4.599	-4.599	0.000	0.000	0.000	0.000
114	A	327	SER	0	-0.065	-0.035	8.517	0.323	0.323	0.000	0.000	0.000	0.000
115	A	328	GLY	0	0.014	-0.001	11.743	0.728	0.728	0.000	0.000	0.000	0.000
116	A	329	LYS	1	0.837	0.927	13.501	13.787	13.787	0.000	0.000	0.000	0.000
117	A	330	ILE	0	0.001	-0.004	16.083	-0.244	-0.244	0.000	0.000	0.000	0.000
118	A	331	GLU	-1	-0.960	-0.979	18.871	-11.734	-11.734	0.000	0.000	0.000	0.000
119	A	332	PHE	0	0.009	0.004	22.493	-0.140	-0.140	0.000	0.000	0.000	0.000
120	A	333	THR	0	-0.013	0.000	25.314	0.352	0.352	0.000	0.000	0.000	0.000
121	A	334	SER	0	0.014	0.008	28.367	-0.035	-0.035	0.000	0.000	0.000	0.000
122	A	335	TRP	0	-0.032	-0.007	28.356	0.206	0.206	0.000	0.000	0.000	0.000
123	A	336	PRO	0	0.006	-0.007	34.327	-0.032	-0.032	0.000	0.000	0.000	0.000
124	A	337	GLY	0	0.022	0.023	36.066	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	338	HIS	1	0.817	0.907	30.851	8.540	8.540	0.000	0.000	0.000	0.000
126	A	339	THR	0	-0.063	-0.065	28.918	0.036	0.036	0.000	0.000	0.000	0.000
127	A	340	GLU	-1	-0.857	-0.947	24.139	-10.918	-10.918	0.000	0.000	0.000	0.000
128	A	341	PHE	0	-0.015	0.000	20.990	-0.072	-0.072	0.000	0.000	0.000	0.000
129	A	342	SER	0	-0.018	-0.032	20.236	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	343	VAL	0	-0.009	-0.009	13.903	-0.127	-0.127	0.000	0.000	0.000	0.000
131	A	344	TYR	0	-0.019	-0.021	15.453	-0.043	-0.043	0.000	0.000	0.000	0.000
132	A	345	LEU	0	0.035	0.015	9.030	-0.624	-0.624	0.000	0.000	0.000	0.000
133	A	346	PRO	0	-0.002	0.008	10.052	0.956	0.956	0.000	0.000	0.000	0.000
134	A	347	ILE	0	0.023	0.027	10.312	-1.177	-1.177	0.000	0.000	0.000	0.000
135	A	348	ARG	1	0.924	0.945	11.784	17.128	17.128	0.000	0.000	0.000	0.000
136	A	349	LYS	1	0.904	0.975	14.432	19.020	19.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:194:ARG)