FMO DATABASE

FMODB ID: VQ6Z1

Calculation Name: 1XSR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XSR

Chain ID: A

ChEMBL ID:

UniProt ID: P63487

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	160
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1583816.900182
FMO2-HF: Nuclear repulsion	1520242.385629
FMO2-HF: Total energy	-63574.514552
FMO2-MP2: Total energy	-63761.365987

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:1:MET)

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

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.
-23.539	-14.493	6.416	-6.528	-8.935	-0.06

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.024

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	3	LEU	0	0.011	0.005	2.514	-7.583	-3.579	1.651	-2.551	-3.103	-0.015
4	A	4	GLN	0	-0.002	-0.012	4.783	0.894	1.014	-0.001	-0.012	-0.108	0.000
5	A	5	VAL	0	-0.032	-0.007	7.458	-0.132	-0.132	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.033	-0.006	9.878	0.229	0.229	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.013	-0.009	13.133	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.007	0.016	16.817	-0.033	-0.033	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.011	-0.002	18.581	0.075	0.075	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.117	0.041	20.281	-0.067	-0.067	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.944	-0.969	21.055	-0.415	-0.415	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.032	-0.006	15.871	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	13	PHE	0	-0.010	-0.011	16.814	-0.100	-0.100	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.007	0.000	18.798	0.008	0.008	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.037	-0.013	18.123	0.032	0.032	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.071	-0.056	13.121	0.009	0.009	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.063	0.006	19.312	0.011	0.011	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.811	-0.879	22.436	-0.400	-0.400	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.010	-0.010	21.913	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.029	0.000	24.595	0.039	0.039	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.816	-0.907	25.602	-0.436	-0.436	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.040	0.016	28.989	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.001	-0.010	27.635	0.025	0.025	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.020	-0.013	29.538	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.841	0.944	27.045	0.350	0.350	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.896	-0.946	32.897	-0.203	-0.203	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.030	-0.027	36.346	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.055	-0.024	39.045	0.010	0.010	0.000	0.000	0.000	0.000
29	A	29	HIS	0	0.040	0.024	42.768	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.020	-0.016	44.665	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.014	-0.008	47.333	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.040	-0.028	50.398	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.055	0.029	47.822	0.002	0.002	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.106	-0.048	46.818	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.001	0.007	42.967	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.838	-0.877	39.719	-0.178	-0.178	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.905	0.936	40.018	0.182	0.182	0.000	0.000	0.000	0.000
38	A	38	TYR	0	0.012	-0.014	34.925	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	HIS	0	-0.064	-0.039	35.912	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.968	-0.990	33.969	-0.269	-0.269	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.003	0.010	30.349	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.026	-0.022	28.605	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.016	0.022	28.958	0.024	0.024	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.039	-0.014	29.373	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.828	-0.913	30.068	-0.278	-0.278	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.038	-0.026	30.571	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.015	0.025	30.880	0.019	0.019	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.939	-0.980	33.508	-0.215	-0.215	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.058	-0.049	33.997	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.857	-0.905	37.165	-0.169	-0.169	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.835	0.918	38.457	0.168	0.168	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.049	0.026	33.705	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.007	-0.004	33.468	0.015	0.015	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.006	0.003	33.168	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.020	-0.004	31.204	0.009	0.009	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.003	-0.010	31.103	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.011	-0.005	26.057	0.011	0.011	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.858	0.912	27.395	0.254	0.254	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.024	0.022	22.309	0.006	0.006	0.000	0.000	0.000	0.000
60	A	60	GLN	0	0.027	-0.007	22.578	0.011	0.011	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.025	0.004	20.718	-0.045	-0.045	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.026	0.017	15.379	0.014	0.014	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.037	-0.025	15.449	0.041	0.041	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.021	0.018	13.979	-0.120	-0.120	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.013	-0.017	9.930	0.133	0.133	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.029	0.002	10.754	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.045	-0.038	6.853	-0.608	-0.608	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.013	0.017	7.867	0.433	0.433	0.000	0.000	0.000	0.000
69	A	69	HIS	1	0.915	0.937	6.933	0.642	0.642	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.844	-0.903	8.704	-0.960	-0.960	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.013	-0.015	10.782	-0.207	-0.207	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.833	-0.913	13.711	-0.494	-0.494	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.896	0.949	17.429	0.394	0.394	0.000	0.000	0.000	0.000
74	A	74	HIS	1	0.848	0.901	19.789	0.549	0.549	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.078	0.038	23.248	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.002	-0.003	25.237	0.015	0.015	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.037	-0.025	26.984	0.025	0.025	0.000	0.000	0.000	0.000
78	A	78	THR	0	0.024	0.039	25.870	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.071	-0.064	22.995	-0.023	-0.023	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.011	0.024	24.427	-0.039	-0.039	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.023	-0.024	22.169	0.012	0.012	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.014	0.003	25.416	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.006	0.015	24.955	0.022	0.022	0.000	0.000	0.000	0.000
84	A	84	MET	0	-0.031	-0.020	27.686	0.020	0.020	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.779	0.873	30.125	0.296	0.296	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.058	0.055	29.034	0.010	0.010	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.861	-0.926	25.845	-0.356	-0.356	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.007	-0.012	20.476	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.063	-0.039	19.884	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.013	-0.015	13.571	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.012	0.023	15.412	0.029	0.029	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.018	-0.020	9.517	-0.149	-0.149	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.004	-0.001	12.188	0.160	0.160	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.015	0.003	11.270	-0.292	-0.292	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.047	0.025	13.172	0.134	0.134	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.013	0.009	14.810	-0.061	-0.061	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.911	-0.952	16.646	-0.391	-0.391	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.954	-0.978	18.906	-0.263	-0.263	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.821	0.895	14.570	0.329	0.329	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.021	0.011	11.487	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.807	-0.875	11.701	-0.849	-0.849	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.001	-0.016	6.450	-0.147	-0.147	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.066	-0.031	7.478	-0.496	-0.496	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.033	-0.029	9.067	-0.057	-0.057	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.005	0.022	5.609	0.111	0.111	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.833	0.915	8.616	1.451	1.451	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.036	0.023	9.254	0.063	0.063	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.004	-0.012	10.953	0.061	0.061	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.015	0.003	14.439	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.023	0.018	16.875	0.046	0.046	0.000	0.000	0.000	0.000
111	A	111	ASN	0	0.005	-0.017	20.546	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.026	-0.028	23.245	0.034	0.034	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.948	-0.954	25.442	-0.276	-0.276	0.000	0.000	0.000	0.000
114	A	114	GLN	0	-0.060	-0.034	22.168	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.002	-0.015	24.581	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.058	-0.036	19.898	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.009	-0.029	23.343	0.025	0.025	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.017	0.021	17.920	-0.049	-0.049	0.000	0.000	0.000	0.000
119	A	119	HIS	0	0.071	0.041	21.962	0.050	0.050	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.810	0.880	22.618	0.280	0.280	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.084	-0.052	21.931	0.007	0.007	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.022	0.021	17.462	-0.036	-0.036	0.000	0.000	0.000	0.000
123	A	123	TRP	0	-0.028	-0.029	14.385	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	HIS	0	0.022	0.000	14.846	-0.075	-0.075	0.000	0.000	0.000	0.000
125	A	125	HIS	1	0.802	0.908	12.088	1.264	1.264	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.023	0.011	14.649	0.054	0.054	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.020	0.009	17.150	-0.075	-0.075	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.044	-0.025	14.532	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.014	0.026	19.277	-0.023	-0.023	0.000	0.000	0.000	0.000
130	A	130	TRP	0	0.045	0.008	14.999	-0.081	-0.081	0.000	0.000	0.000	0.000
131	A	131	GLN	0	0.018	0.017	19.977	0.045	0.045	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.907	0.934	21.884	0.346	0.346	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.004	-0.006	24.552	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	134	THR	0	0.001	0.012	24.817	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.842	-0.896	26.719	-0.292	-0.292	0.000	0.000	0.000	0.000
136	A	136	PHE	0	0.034	0.008	22.652	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.006	0.005	27.974	0.014	0.014	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.034	-0.016	26.960	-0.030	-0.030	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.002	-0.009	28.853	0.030	0.030	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.798	-0.896	27.648	-0.382	-0.382	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.852	0.939	29.389	0.268	0.268	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.046	0.021	28.483	0.018	0.018	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.036	-0.007	29.552	0.014	0.014	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.107	-0.056	29.234	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.813	-0.919	27.288	-0.235	-0.235	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.027	-0.016	25.846	-0.034	-0.034	0.000	0.000	0.000	0.000
147	A	147	CYS	0	-0.089	-0.018	22.398	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.793	-0.873	20.594	-0.361	-0.361	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.024	-0.014	17.366	-0.068	-0.068	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.816	-0.898	14.467	-0.333	-0.333	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.058	-0.030	11.582	-0.192	-0.192	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.019	0.007	7.250	0.041	0.041	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.029	-0.015	4.378	-0.015	0.114	-0.001	-0.012	-0.117	0.000
154	A	154	GLU	-1	-0.902	-0.942	4.222	-2.765	-2.463	-0.001	-0.110	-0.191	0.000
155	A	155	GLN	0	-0.019	-0.013	2.127	-13.093	-9.349	4.768	-3.621	-4.891	-0.045
156	A	156	GLU	-1	-0.810	-0.886	3.761	0.628	1.375	0.000	-0.222	-0.525	0.000
157	A	157	LEU	0	-0.022	-0.016	5.473	-0.058	-0.058	0.000	0.000	0.000	0.000
158	A	158	CYS	0	-0.055	-0.016	7.789	0.775	0.775	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.049	0.018	9.683	-0.108	-0.108	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.001	0.008	10.941	0.151	0.151	0.000	0.000	0.000	0.000

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