FMO DATABASE

FMODB ID: 8JZ4Y

Calculation Name: 1XJC-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XJC

Chain ID: A

ChEMBL ID:

UniProt ID: D0VWV1

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	149
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1362205.092869
FMO2-HF: Nuclear repulsion	1304501.180626
FMO2-HF: Total energy	-57703.912243
FMO2-MP2: Total energy	-57875.282174

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:0:ACE )

Summations of interaction energy for fragment #1(A:0:ACE )

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.
1.191	2.042	-0.006	-0.37	-0.474	0

Interaction energy analysis for fragmet #1(A:0:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.001

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].
3	A	2	ASN	0	0.063	0.037	3.830	1.184	2.035	-0.006	-0.370	-0.474
4	A	3	VAL	0	-0.023	-0.009	5.773	0.112	0.112	0.000	0.000	0.000
5	A	4	TRP	0	0.061	0.020	8.491	0.190	0.190	0.000	0.000	0.000
6	A	5	GLN	0	-0.038	-0.037	12.159	0.011	0.011	0.000	0.000	0.000
7	A	6	VAL	0	0.028	0.030	14.741	0.017	0.017	0.000	0.000	0.000
8	A	7	VAL	0	-0.050	-0.028	18.164	0.007	0.007	0.000	0.000	0.000
9	A	8	GLY	0	0.142	0.068	20.672	0.002	0.002	0.000	0.000	0.000
10	A	9	TYR	0	-0.041	-0.004	24.437	-0.005	-0.005	0.000	0.000	0.000
11	A	10	LYS	1	0.958	0.968	27.441	0.041	0.041	0.000	0.000	0.000
12	A	11	HIS	0	0.038	0.000	29.361	0.000	0.000	0.000	0.000	0.000
13	A	12	SER	0	0.039	0.012	26.529	-0.001	-0.001	0.000	0.000	0.000
14	A	13	GLY	0	0.084	0.042	27.755	0.001	0.001	0.000	0.000	0.000
15	A	14	LYS	1	0.865	0.916	22.493	0.065	0.065	0.000	0.000	0.000
16	A	15	THR	0	0.015	0.008	23.150	-0.010	-0.010	0.000	0.000	0.000
17	A	16	THR	0	0.041	0.025	24.979	-0.009	-0.009	0.000	0.000	0.000
18	A	17	LEU	0	0.027	0.022	20.418	-0.008	-0.008	0.000	0.000	0.000
19	A	18	MET	0	-0.062	-0.035	17.015	-0.021	-0.021	0.000	0.000	0.000
20	A	19	GLU	-1	-0.946	-0.974	20.921	-0.135	-0.135	0.000	0.000	0.000
21	A	20	LYS	1	0.917	0.962	23.296	0.091	0.091	0.000	0.000	0.000
22	A	21	TRP	0	0.027	0.004	15.527	-0.006	-0.006	0.000	0.000	0.000
23	A	22	VAL	0	0.003	0.001	17.763	-0.024	-0.024	0.000	0.000	0.000
24	A	23	ALA	0	0.010	0.008	19.445	-0.012	-0.012	0.000	0.000	0.000
25	A	24	ALA	0	-0.015	-0.024	21.064	0.003	0.003	0.000	0.000	0.000
26	A	25	ALA	0	0.032	0.009	16.358	-0.006	-0.006	0.000	0.000	0.000
27	A	26	VAL	0	-0.013	-0.012	18.403	-0.011	-0.011	0.000	0.000	0.000
28	A	27	ARG	1	0.915	0.977	20.054	0.153	0.153	0.000	0.000	0.000
29	A	28	GLU	-1	-0.975	-0.975	19.076	-0.177	-0.177	0.000	0.000	0.000
30	A	29	GLY	0	-0.036	-0.017	19.704	-0.006	-0.006	0.000	0.000	0.000
31	A	30	TRP	0	-0.069	-0.031	14.406	-0.051	-0.051	0.000	0.000	0.000
32	A	31	ARG	1	0.825	0.906	12.537	0.550	0.550	0.000	0.000	0.000
33	A	32	VAL	0	0.020	0.000	12.408	-0.119	-0.119	0.000	0.000	0.000
34	A	33	GLY	0	0.011	0.015	12.475	0.032	0.032	0.000	0.000	0.000
35	A	34	THR	0	-0.041	-0.021	13.382	0.011	0.011	0.000	0.000	0.000
36	A	35	VAL	0	0.030	0.020	12.205	0.008	0.008	0.000	0.000	0.000
37	A	36	LYS	1	0.991	0.993	15.369	0.168	0.168	0.000	0.000	0.000
38	A	37	HIS	0	-0.006	0.008	18.666	0.004	0.004	0.000	0.000	0.000
39	A	38	HIS	0	-0.023	-0.021	20.315	0.011	0.011	0.000	0.000	0.000
40	A	39	NME	0	-0.015	0.012	23.709	0.003	0.003	0.000	0.000	0.000
41	A	58	ACE	0	0.035	0.006	34.119	0.000	0.000	0.000	0.000	0.000
42	A	59	GLY	0	0.022	0.001	32.337	0.002	0.002	0.000	0.000	0.000
43	A	60	ALA	0	0.003	0.018	29.895	0.003	0.003	0.000	0.000	0.000
44	A	61	VAL	0	-0.016	-0.012	24.692	-0.001	-0.001	0.000	0.000	0.000
45	A	62	ALA	0	0.005	-0.011	23.940	-0.004	-0.004	0.000	0.000	0.000
46	A	63	THR	0	-0.023	0.001	25.447	0.002	0.002	0.000	0.000	0.000
47	A	64	ALA	0	0.033	-0.003	24.309	-0.008	-0.008	0.000	0.000	0.000
48	A	65	VAL	0	-0.019	0.004	25.848	0.009	0.009	0.000	0.000	0.000
49	A	66	GLU	-1	-0.931	-0.996	24.754	-0.119	-0.119	0.000	0.000	0.000
50	A	67	GLY	0	0.048	0.043	26.706	0.011	0.011	0.000	0.000	0.000
51	A	68	ASP	-1	-0.924	-0.953	27.346	-0.102	-0.102	0.000	0.000	0.000
52	A	69	GLY	0	-0.036	-0.005	23.971	-0.008	-0.008	0.000	0.000	0.000
53	A	70	LEU	0	-0.053	-0.020	22.376	-0.023	-0.023	0.000	0.000	0.000
54	A	71	LEU	0	0.012	0.005	19.767	0.014	0.014	0.000	0.000	0.000
55	A	72	GLN	0	-0.031	-0.015	21.587	-0.006	-0.006	0.000	0.000	0.000
56	A	73	LEU	0	-0.003	-0.018	18.858	0.012	0.012	0.000	0.000	0.000
57	A	74	HIS	0	0.001	0.019	22.302	-0.003	-0.003	0.000	0.000	0.000
58	A	75	LEU	0	0.003	-0.005	18.429	0.011	0.011	0.000	0.000	0.000
59	A	76	ARG	1	0.918	0.963	22.155	0.021	0.021	0.000	0.000	0.000
60	A	77	ARG	1	0.945	0.962	17.866	0.003	0.003	0.000	0.000	0.000
61	A	78	PRO	0	-0.044	-0.006	22.718	-0.003	-0.003	0.000	0.000	0.000
62	A	79	LEU	0	0.026	0.000	19.273	-0.002	-0.002	0.000	0.000	0.000
63	A	80	TRP	0	0.000	0.009	15.862	0.008	0.008	0.000	0.000	0.000
64	A	81	ARG	1	0.943	0.956	14.378	-0.084	-0.084	0.000	0.000	0.000
65	A	82	LEU	0	0.045	0.018	10.449	-0.013	-0.013	0.000	0.000	0.000
66	A	83	ASP	-1	-0.841	-0.935	8.537	0.183	0.183	0.000	0.000	0.000
67	A	84	ASP	-1	-0.906	-0.936	9.673	0.024	0.024	0.000	0.000	0.000
68	A	85	VAL	0	-0.041	-0.029	11.879	-0.030	-0.030	0.000	0.000	0.000
69	A	86	LEU	0	0.010	-0.004	6.514	-0.080	-0.080	0.000	0.000	0.000
70	A	87	ALA	0	0.000	0.013	7.295	-0.187	-0.187	0.000	0.000	0.000
71	A	88	LEU	0	-0.043	-0.027	8.609	-0.036	-0.036	0.000	0.000	0.000
72	A	89	TYR	0	-0.035	-0.033	8.652	0.003	0.003	0.000	0.000	0.000
73	A	90	ALA	0	0.021	0.024	5.799	-0.140	-0.140	0.000	0.000	0.000
74	A	91	PRO	0	-0.018	-0.016	6.977	-0.128	-0.128	0.000	0.000	0.000
75	A	92	LEU	0	-0.017	0.003	9.765	0.060	0.060	0.000	0.000	0.000
76	A	93	ARG	1	0.940	0.977	8.459	0.498	0.498	0.000	0.000	0.000
77	A	94	LEU	0	0.009	0.000	8.555	0.129	0.129	0.000	0.000	0.000
78	A	95	ASP	-1	-0.833	-0.903	8.040	-1.005	-1.005	0.000	0.000	0.000
79	A	96	LEU	0	-0.035	-0.028	9.749	-0.034	-0.034	0.000	0.000	0.000
80	A	97	VAL	0	-0.003	0.005	8.149	0.056	0.056	0.000	0.000	0.000
81	A	98	LEU	0	0.000	0.014	10.716	0.052	0.052	0.000	0.000	0.000
82	A	99	VAL	0	-0.004	-0.020	11.219	0.020	0.020	0.000	0.000	0.000
83	A	100	GLU	-1	-0.842	-0.929	14.235	-0.091	-0.091	0.000	0.000	0.000
84	A	101	GLY	0	-0.034	-0.016	17.884	0.012	0.012	0.000	0.000	0.000
85	A	102	TYR	0	0.040	-0.012	15.103	-0.005	-0.005	0.000	0.000	0.000
86	A	103	LYS	1	0.985	0.993	16.086	0.015	0.015	0.000	0.000	0.000
87	A	104	GLN	0	0.021	0.023	16.588	-0.006	-0.006	0.000	0.000	0.000
88	A	105	GLU	-1	-0.936	-0.962	11.999	0.136	0.136	0.000	0.000	0.000
89	A	106	ARG	1	0.956	0.967	12.401	-0.187	-0.187	0.000	0.000	0.000
90	A	107	HIS	0	0.061	0.056	7.009	0.003	0.003	0.000	0.000	0.000
91	A	108	PRO	0	-0.026	0.007	10.150	0.017	0.017	0.000	0.000	0.000
92	A	109	LYS	1	0.828	0.910	13.415	-0.045	-0.045	0.000	0.000	0.000
93	A	110	VAL	0	0.038	0.032	16.373	0.015	0.015	0.000	0.000	0.000
94	A	111	VAL	0	-0.026	-0.030	19.577	-0.003	-0.003	0.000	0.000	0.000
95	A	112	LEU	0	-0.018	0.005	22.442	-0.001	-0.001	0.000	0.000	0.000
96	A	113	VAL	0	-0.050	-0.035	25.301	0.005	0.005	0.000	0.000	0.000
97	A	114	ARG	1	0.804	0.853	28.646	0.030	0.030	0.000	0.000	0.000
98	A	115	SER	0	0.034	0.018	32.019	0.001	0.001	0.000	0.000	0.000
99	A	116	GLU	-1	-0.740	-0.874	32.248	-0.010	-0.010	0.000	0.000	0.000
100	A	117	GLU	-1	-0.945	-0.967	33.026	-0.010	-0.010	0.000	0.000	0.000
101	A	118	ASP	-1	-0.811	-0.881	29.246	-0.028	-0.028	0.000	0.000	0.000
102	A	119	TRP	0	0.012	-0.013	24.829	0.000	0.000	0.000	0.000	0.000
103	A	120	ALA	0	0.066	0.046	28.723	0.004	0.004	0.000	0.000	0.000
104	A	121	SER	0	-0.066	-0.017	29.151	0.004	0.004	0.000	0.000	0.000
105	A	122	LEU	0	-0.086	-0.053	24.023	0.002	0.002	0.000	0.000	0.000
106	A	123	GLN	0	0.010	0.010	24.073	0.002	0.002	0.000	0.000	0.000
107	A	124	HIS	0	-0.006	-0.001	24.799	0.007	0.007	0.000	0.000	0.000
108	A	125	LEU	0	-0.064	-0.015	19.749	0.010	0.010	0.000	0.000	0.000
109	A	126	ALA	0	0.000	-0.008	16.789	0.005	0.005	0.000	0.000	0.000
110	A	127	ASN	0	-0.027	-0.040	12.352	-0.030	-0.030	0.000	0.000	0.000
111	A	128	ILE	0	0.020	0.028	16.480	-0.022	-0.022	0.000	0.000	0.000
112	A	129	ARG	1	0.866	0.921	12.778	0.024	0.024	0.000	0.000	0.000
113	A	130	ALA	0	0.023	0.018	18.938	0.000	0.000	0.000	0.000	0.000
114	A	131	VAL	0	-0.005	0.007	21.934	-0.002	-0.002	0.000	0.000	0.000
115	A	132	ILE	0	-0.017	0.016	23.237	-0.002	-0.002	0.000	0.000	0.000
116	A	133	ALA	0	0.010	-0.010	26.553	0.001	0.001	0.000	0.000	0.000
117	A	134	TRP	0	-0.068	-0.032	29.959	-0.001	-0.001	0.000	0.000	0.000
118	A	135	GLU	-1	-0.899	-0.949	33.241	-0.022	-0.022	0.000	0.000	0.000
119	A	136	PRO	0	-0.046	-0.019	33.452	-0.001	-0.001	0.000	0.000	0.000
120	A	137	LEU	0	0.000	-0.005	29.627	0.001	0.001	0.000	0.000	0.000
121	A	138	GLU	-1	-0.926	-0.958	33.938	-0.006	-0.006	0.000	0.000	0.000
122	A	139	GLY	0	-0.037	-0.012	34.034	0.001	0.001	0.000	0.000	0.000
123	A	140	PRO	0	-0.031	-0.024	32.226	-0.002	-0.002	0.000	0.000	0.000
124	A	141	LEU	0	0.054	0.027	26.693	0.001	0.001	0.000	0.000	0.000
125	A	142	ALA	0	-0.045	-0.014	25.400	-0.001	-0.001	0.000	0.000	0.000
126	A	143	HIS	1	0.843	0.912	21.725	0.004	0.004	0.000	0.000	0.000
127	A	144	PRO	0	0.075	0.057	23.025	0.002	0.002	0.000	0.000	0.000
128	A	145	VAL	0	0.026	0.002	25.331	-0.003	-0.003	0.000	0.000	0.000
129	A	146	PHE	0	0.034	0.025	23.745	-0.001	-0.001	0.000	0.000	0.000
130	A	147	SER	0	0.059	0.036	28.612	0.000	0.000	0.000	0.000	0.000
131	A	148	LEU	0	0.016	-0.019	27.769	-0.006	-0.006	0.000	0.000	0.000
132	A	149	ALA	0	-0.051	-0.032	29.778	-0.006	-0.006	0.000	0.000	0.000
133	A	150	ASP	-1	-0.867	-0.935	30.155	-0.063	-0.063	0.000	0.000	0.000
134	A	151	ASP	-1	-0.885	-0.959	26.887	-0.095	-0.095	0.000	0.000	0.000
135	A	152	ASP	-1	-0.893	-0.949	26.837	-0.089	-0.089	0.000	0.000	0.000
136	A	153	GLU	-1	-0.976	-0.968	27.702	-0.062	-0.062	0.000	0.000	0.000
137	A	154	TYR	0	-0.072	-0.060	23.709	-0.013	-0.013	0.000	0.000	0.000
138	A	155	ILE	0	-0.025	-0.007	21.979	-0.016	-0.016	0.000	0.000	0.000
139	A	156	PRO	0	0.007	0.004	21.398	-0.020	-0.020	0.000	0.000	0.000
140	A	157	TRP	0	0.046	0.029	19.695	-0.012	-0.012	0.000	0.000	0.000
141	A	158	LEU	0	-0.002	-0.010	18.145	-0.007	-0.007	0.000	0.000	0.000
142	A	159	MET	0	-0.042	-0.011	17.037	-0.036	-0.036	0.000	0.000	0.000
143	A	160	ASN	0	-0.033	-0.018	17.184	-0.026	-0.026	0.000	0.000	0.000
144	A	161	GLU	-1	-0.937	-0.959	15.915	-0.096	-0.096	0.000	0.000	0.000
145	A	162	VAL	0	-0.069	-0.029	11.547	-0.020	-0.020	0.000	0.000	0.000
146	A	163	ARG	1	1.008	0.995	12.249	0.149	0.149	0.000	0.000	0.000
147	A	164	THR	0	-0.143	-0.045	13.808	-0.001	-0.001	0.000	0.000	0.000
148	A	165	ARG	1	0.879	0.933	9.306	0.588	0.588	0.000	0.000	0.000
149	A	166	NME	0	-0.024	0.003	10.734	0.031	0.031	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE )