FMO DATABASE

FMODB ID: 52VJZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1233867.452365
FMO2-HF: Nuclear repulsion	1181247.821599
FMO2-HF: Total energy	-52619.630766
FMO2-MP2: Total energy	-52776.891545

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.
-66.519	-61.471	0.473	-2.748	-2.772	-0.018

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 : 0.969

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	-0.019	-0.016	3.686	3.144	4.970	-0.012	-0.873	-0.940	0.001
4	A	197	GLU	-1	-0.838	-0.893	6.378	-26.555	-26.555	0.000	0.000	0.000	0.000
5	A	198	SER	0	0.006	-0.007	8.687	0.781	0.781	0.000	0.000	0.000	0.000
6	A	199	ILE	0	0.061	0.027	9.206	-0.430	-0.430	0.000	0.000	0.000	0.000
7	A	200	HIS	0	0.054	0.037	11.327	0.877	0.877	0.000	0.000	0.000	0.000
8	A	201	LYS	1	0.778	0.895	11.344	22.873	22.873	0.000	0.000	0.000	0.000
9	A	202	VAL	0	0.044	0.024	8.977	0.459	0.459	0.000	0.000	0.000	0.000
10	A	203	ALA	0	0.008	0.008	12.197	0.782	0.782	0.000	0.000	0.000	0.000
11	A	204	GLU	-1	-0.738	-0.826	15.396	-12.490	-12.490	0.000	0.000	0.000	0.000
12	A	205	ARG	1	0.752	0.869	9.939	21.544	21.544	0.000	0.000	0.000	0.000
13	A	206	VAL	0	0.016	0.002	14.906	0.558	0.558	0.000	0.000	0.000	0.000
14	A	207	VAL	0	-0.010	0.003	17.453	0.654	0.654	0.000	0.000	0.000	0.000
15	A	208	THR	0	-0.044	-0.025	19.746	0.637	0.637	0.000	0.000	0.000	0.000
16	A	209	LEU	0	-0.036	-0.006	16.983	0.560	0.560	0.000	0.000	0.000	0.000
17	A	210	VAL	0	0.036	0.003	20.694	0.416	0.416	0.000	0.000	0.000	0.000
18	A	211	SER	0	-0.067	-0.037	23.045	0.558	0.558	0.000	0.000	0.000	0.000
19	A	212	MET	0	-0.044	-0.025	22.991	0.393	0.393	0.000	0.000	0.000	0.000
20	A	213	GLU	-1	-0.840	-0.885	23.380	-11.405	-11.405	0.000	0.000	0.000	0.000
21	A	214	LEU	0	-0.045	-0.015	26.551	0.121	0.121	0.000	0.000	0.000	0.000
22	A	215	PRO	0	-0.004	0.004	28.984	0.163	0.163	0.000	0.000	0.000	0.000
23	A	216	ASP	-1	-0.898	-0.947	32.563	-8.114	-8.114	0.000	0.000	0.000	0.000
24	A	217	ASN	0	-0.111	-0.051	35.156	-0.091	-0.091	0.000	0.000	0.000	0.000
25	A	218	VAL	0	0.012	0.012	29.340	0.006	0.006	0.000	0.000	0.000	0.000
26	A	219	ARG	1	0.810	0.897	30.094	8.677	8.677	0.000	0.000	0.000	0.000
27	A	220	LEU	0	0.014	0.008	22.382	-0.094	-0.094	0.000	0.000	0.000	0.000
28	A	221	ILE	0	-0.041	-0.021	26.472	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	222	ARG	1	0.825	0.875	21.501	11.757	11.757	0.000	0.000	0.000	0.000
30	A	223	ASP	-1	-0.788	-0.871	22.713	-10.500	-10.500	0.000	0.000	0.000	0.000
31	A	224	TYR	0	-0.022	-0.054	19.165	-0.332	-0.332	0.000	0.000	0.000	0.000
32	A	225	ASP	-1	-0.736	-0.821	19.711	-12.716	-12.716	0.000	0.000	0.000	0.000
33	A	226	PRO	0	-0.043	-0.042	19.133	-0.704	-0.704	0.000	0.000	0.000	0.000
34	A	227	SER	0	-0.103	-0.060	19.610	-0.341	-0.341	0.000	0.000	0.000	0.000
35	A	228	LEU	0	-0.025	-0.001	14.500	-0.422	-0.422	0.000	0.000	0.000	0.000
36	A	229	PRO	0	-0.048	-0.027	13.950	-0.400	-0.400	0.000	0.000	0.000	0.000
37	A	230	GLU	-1	-0.819	-0.907	10.268	-22.715	-22.715	0.000	0.000	0.000	0.000
38	A	231	LEU	0	-0.011	-0.020	7.923	0.291	0.291	0.000	0.000	0.000	0.000
39	A	232	ALA	0	-0.024	-0.007	4.085	-1.645	-1.440	0.003	-0.091	-0.117	0.001
40	A	233	HIS	0	-0.039	-0.035	3.351	3.597	4.059	0.019	-0.121	-0.360	0.000
41	A	234	ASP	-1	-0.855	-0.927	2.695	-45.055	-42.654	0.463	-1.628	-1.236	-0.020
42	A	235	PRO	0	-0.001	-0.027	4.026	3.936	4.090	0.000	-0.035	-0.119	0.000
43	A	236	ASP	-1	-0.785	-0.880	6.979	-21.932	-21.932	0.000	0.000	0.000	0.000
44	A	237	GLN	0	-0.042	-0.020	7.550	2.551	2.551	0.000	0.000	0.000	0.000
45	A	238	ILE	0	-0.006	-0.014	7.377	2.132	2.132	0.000	0.000	0.000	0.000
46	A	239	GLU	-1	-0.823	-0.901	9.987	-16.231	-16.231	0.000	0.000	0.000	0.000
47	A	240	GLN	0	0.017	0.016	12.196	2.157	2.157	0.000	0.000	0.000	0.000
48	A	241	VAL	0	-0.036	-0.010	11.991	1.219	1.219	0.000	0.000	0.000	0.000
49	A	242	LEU	0	0.017	-0.003	13.785	1.044	1.044	0.000	0.000	0.000	0.000
50	A	243	LEU	0	0.003	0.015	16.080	0.891	0.891	0.000	0.000	0.000	0.000
51	A	244	ASN	0	-0.085	-0.055	17.064	1.368	1.368	0.000	0.000	0.000	0.000
52	A	245	ILE	0	-0.031	-0.013	17.283	0.584	0.584	0.000	0.000	0.000	0.000
53	A	246	VAL	0	0.027	0.012	20.005	0.544	0.544	0.000	0.000	0.000	0.000
54	A	247	ARG	1	0.850	0.895	20.092	12.963	12.963	0.000	0.000	0.000	0.000
55	A	248	ASN	0	-0.091	-0.038	23.416	0.358	0.358	0.000	0.000	0.000	0.000
56	A	249	ALA	0	0.064	0.031	24.635	0.370	0.370	0.000	0.000	0.000	0.000
57	A	250	LEU	0	-0.010	-0.008	25.621	0.353	0.353	0.000	0.000	0.000	0.000
58	A	251	GLN	0	-0.071	-0.037	27.943	0.474	0.474	0.000	0.000	0.000	0.000
59	A	252	ALA	0	-0.054	-0.013	29.247	0.292	0.292	0.000	0.000	0.000	0.000
60	A	253	LEU	0	-0.021	-0.001	29.950	0.263	0.263	0.000	0.000	0.000	0.000
61	A	254	GLY	0	0.021	0.023	32.390	0.294	0.294	0.000	0.000	0.000	0.000
62	A	255	PRO	0	-0.036	-0.046	34.400	-0.044	-0.044	0.000	0.000	0.000	0.000
63	A	256	GLU	-1	-0.928	-0.954	37.188	-7.053	-7.053	0.000	0.000	0.000	0.000
64	A	257	GLY	0	-0.026	-0.004	33.964	0.052	0.052	0.000	0.000	0.000	0.000
65	A	258	GLY	0	0.006	-0.022	33.537	0.078	0.078	0.000	0.000	0.000	0.000
66	A	259	GLU	-1	-0.866	-0.905	29.642	-9.044	-9.044	0.000	0.000	0.000	0.000
67	A	260	ILE	0	0.035	0.015	24.417	-0.077	-0.077	0.000	0.000	0.000	0.000
68	A	261	ILE	0	-0.016	-0.006	24.658	-0.082	-0.082	0.000	0.000	0.000	0.000
69	A	262	LEU	0	-0.002	0.012	17.755	-0.296	-0.296	0.000	0.000	0.000	0.000
70	A	263	ARG	1	0.773	0.857	21.171	10.866	10.866	0.000	0.000	0.000	0.000
71	A	264	THR	0	-0.032	-0.037	16.342	-0.302	-0.302	0.000	0.000	0.000	0.000
72	A	265	ARG	1	0.813	0.876	18.452	12.131	12.131	0.000	0.000	0.000	0.000
73	A	266	THR	0	0.000	-0.007	18.003	-0.883	-0.883	0.000	0.000	0.000	0.000
74	A	267	ALA	0	-0.033	-0.009	18.274	0.716	0.716	0.000	0.000	0.000	0.000
75	A	268	PHE	0	0.016	-0.012	19.169	-0.635	-0.635	0.000	0.000	0.000	0.000
76	A	269	GLN	0	-0.076	-0.046	21.360	0.527	0.527	0.000	0.000	0.000	0.000
77	A	270	LEU	0	0.057	0.050	17.475	0.538	0.538	0.000	0.000	0.000	0.000
78	A	271	THR	0	-0.016	-0.021	19.523	-0.552	-0.552	0.000	0.000	0.000	0.000
79	A	272	LEU	0	-0.017	0.000	14.250	0.202	0.202	0.000	0.000	0.000	0.000
80	A	273	HIS	0	0.022	0.000	15.215	0.439	0.439	0.000	0.000	0.000	0.000
81	A	274	GLY	0	0.006	0.008	19.148	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	275	GLU	-1	-0.804	-0.863	17.704	-15.923	-15.923	0.000	0.000	0.000	0.000
83	A	276	ARG	1	0.897	0.947	19.779	11.600	11.600	0.000	0.000	0.000	0.000
84	A	277	TYR	0	0.000	-0.004	13.519	-0.807	-0.807	0.000	0.000	0.000	0.000
85	A	278	ARG	1	0.876	0.913	18.331	15.650	15.650	0.000	0.000	0.000	0.000
86	A	279	LEU	0	0.000	-0.005	16.222	0.556	0.556	0.000	0.000	0.000	0.000
87	A	280	ALA	0	0.033	0.020	14.536	-1.036	-1.036	0.000	0.000	0.000	0.000
88	A	281	ALA	0	0.060	0.029	12.887	0.732	0.732	0.000	0.000	0.000	0.000
89	A	282	ARG	1	0.789	0.882	14.926	11.570	11.570	0.000	0.000	0.000	0.000
90	A	283	ILE	0	-0.024	-0.028	13.218	0.090	0.090	0.000	0.000	0.000	0.000
91	A	284	ASP	-1	-0.757	-0.837	17.290	-12.184	-12.184	0.000	0.000	0.000	0.000
92	A	285	VAL	0	0.005	0.002	19.496	-0.171	-0.171	0.000	0.000	0.000	0.000
93	A	286	GLU	-1	-0.834	-0.909	22.185	-9.557	-9.557	0.000	0.000	0.000	0.000
94	A	287	ASP	-1	-0.794	-0.875	25.889	-9.849	-9.849	0.000	0.000	0.000	0.000
95	A	288	ASN	0	-0.052	-0.023	28.725	0.384	0.384	0.000	0.000	0.000	0.000
96	A	289	GLY	0	0.127	0.038	32.412	-0.033	-0.033	0.000	0.000	0.000	0.000
97	A	290	PRO	0	-0.020	0.010	34.981	0.042	0.042	0.000	0.000	0.000	0.000
98	A	291	GLY	0	0.017	0.019	37.354	0.137	0.137	0.000	0.000	0.000	0.000
99	A	292	ILE	0	-0.088	-0.040	32.810	-0.338	-0.338	0.000	0.000	0.000	0.000
100	A	313	GLY	0	0.096	0.048	25.729	0.189	0.189	0.000	0.000	0.000	0.000
101	A	314	LEU	0	-0.012	-0.021	21.565	-0.284	-0.284	0.000	0.000	0.000	0.000
102	A	315	GLY	0	0.093	0.046	20.352	-0.514	-0.514	0.000	0.000	0.000	0.000
103	A	316	LEU	0	0.028	0.011	19.320	-0.593	-0.593	0.000	0.000	0.000	0.000
104	A	317	SER	0	-0.065	-0.035	19.584	-0.289	-0.289	0.000	0.000	0.000	0.000
105	A	318	ILE	0	-0.006	-0.004	15.614	-0.513	-0.513	0.000	0.000	0.000	0.000
106	A	319	ALA	0	0.032	0.015	15.276	-0.961	-0.961	0.000	0.000	0.000	0.000
107	A	320	ARG	1	0.970	0.971	14.830	11.571	11.571	0.000	0.000	0.000	0.000
108	A	321	ASN	0	0.034	0.034	14.248	-1.188	-1.188	0.000	0.000	0.000	0.000
109	A	322	LEU	0	0.016	0.006	10.524	-0.958	-0.958	0.000	0.000	0.000	0.000
110	A	323	ILE	0	0.013	0.013	10.149	-1.649	-1.649	0.000	0.000	0.000	0.000
111	A	324	ASP	-1	-0.905	-0.950	11.610	-16.765	-16.765	0.000	0.000	0.000	0.000
112	A	325	GLN	0	-0.069	-0.030	8.483	-2.332	-2.332	0.000	0.000	0.000	0.000
113	A	326	HIS	0	-0.028	-0.008	5.939	-4.583	-4.583	0.000	0.000	0.000	0.000
114	A	327	SER	0	-0.075	-0.040	8.481	0.265	0.265	0.000	0.000	0.000	0.000
115	A	328	GLY	0	0.024	0.008	11.684	0.689	0.689	0.000	0.000	0.000	0.000
116	A	329	LYS	1	0.803	0.904	13.462	13.671	13.671	0.000	0.000	0.000	0.000
117	A	330	ILE	0	0.011	-0.002	16.070	-0.240	-0.240	0.000	0.000	0.000	0.000
118	A	331	GLU	-1	-0.878	-0.904	18.869	-11.810	-11.810	0.000	0.000	0.000	0.000
119	A	332	PHE	0	0.004	0.000	22.505	-0.131	-0.131	0.000	0.000	0.000	0.000
120	A	333	THR	0	-0.019	-0.002	25.321	0.353	0.353	0.000	0.000	0.000	0.000
121	A	334	SER	0	0.033	0.016	28.384	-0.050	-0.050	0.000	0.000	0.000	0.000
122	A	335	TRP	0	-0.034	-0.008	28.349	0.197	0.197	0.000	0.000	0.000	0.000
123	A	336	PRO	0	0.011	-0.008	34.352	-0.035	-0.035	0.000	0.000	0.000	0.000
124	A	337	GLY	0	0.016	0.020	36.081	-0.031	-0.031	0.000	0.000	0.000	0.000
125	A	338	HIS	1	0.810	0.903	30.947	8.535	8.535	0.000	0.000	0.000	0.000
126	A	339	THR	0	-0.060	-0.048	28.664	0.048	0.048	0.000	0.000	0.000	0.000
127	A	340	GLU	-1	-0.792	-0.901	24.233	-10.907	-10.907	0.000	0.000	0.000	0.000
128	A	341	PHE	0	0.003	0.008	21.044	-0.071	-0.071	0.000	0.000	0.000	0.000
129	A	342	SER	0	-0.011	-0.032	20.282	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	343	VAL	0	-0.023	-0.019	13.949	-0.128	-0.128	0.000	0.000	0.000	0.000
131	A	344	TYR	0	-0.040	-0.042	15.498	-0.056	-0.056	0.000	0.000	0.000	0.000
132	A	345	LEU	0	0.036	0.019	9.150	-0.606	-0.606	0.000	0.000	0.000	0.000
133	A	346	PRO	0	0.011	0.013	9.985	0.922	0.922	0.000	0.000	0.000	0.000
134	A	347	ILE	0	0.009	0.020	10.401	-1.242	-1.242	0.000	0.000	0.000	0.000
135	A	348	ARG	1	0.924	0.946	11.784	17.530	17.530	0.000	0.000	0.000	0.000
136	A	349	LYS	1	0.852	0.934	14.326	19.585	19.585	0.000	0.000	0.000	0.000

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