FMO DATABASE

FMODB ID: Z64ZN

Calculation Name: 2XCC-A-Xray372

Preferred Name:
Warning: Undefined array key "pref_name" in /home/FMODBwui_src/fmodbwui/detail.php on line 446

Target Type:
Warning: Undefined array key "target_type" in /home/FMODBwui_src/fmodbwui/detail.php on line 447

Ligand Name:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

ligand 3-letter code:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

PDB ID: 2XCC

Chain ID: A

ChEMBL ID:
Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

UniProt ID: Q9I325

Base Structure: X-ray

Registration Date: 2023-09-20

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	133
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1105358.425402
FMO2-HF: Nuclear repulsion	1053266.138302
FMO2-HF: Total energy	-52092.2871
FMO2-MP2: Total energy	-52241.594665

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:25:LEU)

Summations of interaction energy for fragment #1(A:25:LEU)

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.
-6.499	-2.257	0.462	-1.067	-3.637	0.001

Interaction energy analysis for fragmet #1(A:25:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.009

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	27	MET	0	-0.001	-0.010	3.479	-3.224	-1.628	0.012	-0.493	-1.116	0.002
4	A	28	LEU	0	0.021	0.005	3.235	-0.888	-0.150	0.020	-0.181	-0.576	-0.001
5	A	29	ARG	1	0.966	0.995	4.589	0.858	1.194	-0.001	-0.032	-0.302	0.000
6	A	30	GLY	0	-0.021	-0.016	6.020	0.291	0.291	0.000	0.000	0.000	0.000
7	A	31	LEU	0	-0.028	0.004	7.569	0.148	0.148	0.000	0.000	0.000	0.000
8	A	32	SER	0	0.042	0.015	10.429	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	33	GLU	-1	-0.847	-0.932	13.317	-0.337	-0.337	0.000	0.000	0.000	0.000
10	A	34	ASP	-1	-0.906	-0.946	15.225	-0.239	-0.239	0.000	0.000	0.000	0.000
11	A	35	THR	0	-0.050	-0.021	11.340	0.011	0.011	0.000	0.000	0.000	0.000
12	A	36	LEU	0	-0.002	-0.019	8.725	-0.038	-0.038	0.000	0.000	0.000	0.000
13	A	37	GLU	-1	-0.850	-0.923	12.102	-0.310	-0.310	0.000	0.000	0.000	0.000
14	A	38	GLN	0	-0.050	-0.035	15.488	0.019	0.019	0.000	0.000	0.000	0.000
15	A	39	LEU	0	-0.023	-0.001	8.162	0.005	0.005	0.000	0.000	0.000	0.000
16	A	40	TYR	0	0.034	0.011	12.765	0.019	0.019	0.000	0.000	0.000	0.000
17	A	41	ALA	0	0.000	0.017	14.219	0.028	0.028	0.000	0.000	0.000	0.000
18	A	42	LEU	0	0.006	0.012	12.764	0.029	0.029	0.000	0.000	0.000	0.000
19	A	43	GLY	0	0.046	0.009	14.414	0.024	0.024	0.000	0.000	0.000	0.000
20	A	44	PHE	0	-0.049	-0.032	15.148	0.035	0.035	0.000	0.000	0.000	0.000
21	A	45	ASN	0	-0.006	-0.023	18.465	0.025	0.025	0.000	0.000	0.000	0.000
22	A	46	GLN	0	-0.009	-0.002	16.549	0.025	0.025	0.000	0.000	0.000	0.000
23	A	47	TYR	0	-0.036	0.000	18.570	0.016	0.016	0.000	0.000	0.000	0.000
24	A	48	GLN	0	-0.011	-0.002	20.062	0.030	0.030	0.000	0.000	0.000	0.000
25	A	49	ALA	0	-0.076	-0.031	22.177	0.013	0.013	0.000	0.000	0.000	0.000
26	A	50	GLY	0	0.002	-0.008	22.917	0.012	0.012	0.000	0.000	0.000	0.000
27	A	51	LYN	0	-0.038	-0.005	16.907	0.002	0.002	0.000	0.000	0.000	0.000
28	A	52	TRP	0	0.047	0.015	17.664	-0.027	-0.027	0.000	0.000	0.000	0.000
29	A	53	ASP	-1	-0.873	-0.944	14.423	-0.206	-0.206	0.000	0.000	0.000	0.000
30	A	54	ASP	-1	-0.919	-0.963	13.539	-0.176	-0.176	0.000	0.000	0.000	0.000
31	A	55	ALA	0	0.016	-0.007	12.611	-0.077	-0.077	0.000	0.000	0.000	0.000
32	A	56	GLN	0	-0.006	-0.005	12.784	-0.081	-0.081	0.000	0.000	0.000	0.000
33	A	57	LYS	1	0.921	0.963	9.267	0.027	0.027	0.000	0.000	0.000	0.000
34	A	58	ILE	0	0.004	0.018	8.393	-0.211	-0.211	0.000	0.000	0.000	0.000
35	A	59	PHE	0	0.046	0.017	9.001	-0.130	-0.130	0.000	0.000	0.000	0.000
36	A	60	GLN	0	-0.009	0.006	6.349	0.070	0.070	0.000	0.000	0.000	0.000
37	A	61	ALA	0	-0.032	-0.022	4.744	-0.335	-0.217	-0.001	-0.010	-0.107	0.000
38	A	62	LEU	0	0.033	0.021	5.687	-0.186	-0.186	0.000	0.000	0.000	0.000
39	A	63	CYS	0	-0.083	-0.045	8.093	0.033	0.033	0.000	0.000	0.000	0.000
40	A	64	MET	0	-0.107	-0.051	2.741	-1.111	0.009	0.412	-0.272	-1.261	0.000
41	A	65	LEU	0	-0.097	-0.054	3.293	-0.498	-0.164	0.020	-0.079	-0.275	0.000
42	A	66	ASP	-1	-0.838	-0.920	6.378	-0.401	-0.401	0.000	0.000	0.000	0.000
43	A	67	HIS	0	-0.072	-0.029	8.007	-0.051	-0.051	0.000	0.000	0.000	0.000
44	A	68	TYR	0	-0.015	-0.016	11.356	0.074	0.074	0.000	0.000	0.000	0.000
45	A	69	ASP	-1	-0.692	-0.782	13.955	-0.329	-0.329	0.000	0.000	0.000	0.000
46	A	70	ALA	0	0.044	0.028	15.300	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	71	ARG	1	0.803	0.863	16.648	0.334	0.334	0.000	0.000	0.000	0.000
48	A	72	TYR	0	0.020	-0.003	11.565	0.020	0.020	0.000	0.000	0.000	0.000
49	A	73	PHE	0	0.028	-0.001	11.555	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	74	LEU	0	-0.030	-0.015	15.463	0.026	0.026	0.000	0.000	0.000	0.000
51	A	75	GLY	0	0.009	0.009	16.263	0.023	0.023	0.000	0.000	0.000	0.000
52	A	76	LEU	0	-0.029	-0.014	11.382	0.032	0.032	0.000	0.000	0.000	0.000
53	A	77	GLY	0	0.010	-0.010	14.603	0.028	0.028	0.000	0.000	0.000	0.000
54	A	78	ALA	0	0.044	0.036	17.917	0.022	0.022	0.000	0.000	0.000	0.000
55	A	79	CYS	0	-0.068	-0.032	16.043	0.021	0.021	0.000	0.000	0.000	0.000
56	A	80	ARG	1	0.921	0.953	12.061	0.356	0.356	0.000	0.000	0.000	0.000
57	A	81	GLN	0	0.037	0.029	18.502	0.014	0.014	0.000	0.000	0.000	0.000
58	A	82	SER	0	-0.033	-0.011	21.675	0.019	0.019	0.000	0.000	0.000	0.000
59	A	83	LEU	0	-0.043	-0.014	17.588	0.012	0.012	0.000	0.000	0.000	0.000
60	A	84	GLY	0	-0.007	0.009	21.688	0.013	0.013	0.000	0.000	0.000	0.000
61	A	85	LEU	0	-0.061	-0.028	17.416	0.007	0.007	0.000	0.000	0.000	0.000
62	A	86	TYR	0	0.034	-0.005	20.359	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	87	GLU	-1	-0.834	-0.919	20.823	-0.116	-0.116	0.000	0.000	0.000	0.000
64	A	88	GLN	0	-0.011	-0.010	14.753	0.012	0.012	0.000	0.000	0.000	0.000
65	A	89	ALA	0	-0.009	-0.011	17.169	-0.032	-0.032	0.000	0.000	0.000	0.000
66	A	90	LEU	0	-0.001	0.011	19.235	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	91	GLN	0	-0.007	-0.014	14.819	0.015	0.015	0.000	0.000	0.000	0.000
68	A	92	SER	0	-0.034	-0.015	15.320	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	93	TYR	0	-0.028	-0.031	16.437	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	94	SER	0	-0.013	-0.006	19.884	0.007	0.007	0.000	0.000	0.000	0.000
71	A	95	TYR	0	-0.045	-0.014	13.808	0.018	0.018	0.000	0.000	0.000	0.000
72	A	96	GLY	0	0.035	-0.003	17.774	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	97	ALA	0	-0.020	-0.019	18.744	0.007	0.007	0.000	0.000	0.000	0.000
74	A	98	LEU	0	-0.048	-0.028	18.710	0.015	0.015	0.000	0.000	0.000	0.000
75	A	99	MET	0	-0.078	-0.031	15.790	0.015	0.015	0.000	0.000	0.000	0.000
76	A	100	ASP	-1	-0.849	-0.923	19.792	-0.199	-0.199	0.000	0.000	0.000	0.000
77	A	101	ILE	0	-0.028	-0.010	22.650	0.007	0.007	0.000	0.000	0.000	0.000
78	A	102	ASN	0	-0.023	-0.018	25.822	0.020	0.020	0.000	0.000	0.000	0.000
79	A	103	GLU	-1	-0.777	-0.819	22.901	-0.172	-0.172	0.000	0.000	0.000	0.000
80	A	104	PRO	0	0.054	0.014	25.949	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	105	ARG	1	0.793	0.848	23.758	0.190	0.190	0.000	0.000	0.000	0.000
82	A	106	PHE	0	-0.009	0.023	19.114	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	107	PRO	0	0.004	0.015	24.122	0.005	0.005	0.000	0.000	0.000	0.000
84	A	108	PHE	0	0.033	-0.002	27.238	0.007	0.007	0.000	0.000	0.000	0.000
85	A	109	HIS	1	0.865	0.927	24.135	0.158	0.158	0.000	0.000	0.000	0.000
86	A	110	ALA	0	0.035	0.019	24.361	0.001	0.001	0.000	0.000	0.000	0.000
87	A	111	ALA	0	-0.019	0.022	25.417	0.007	0.007	0.000	0.000	0.000	0.000
88	A	112	GLU	-1	-0.854	-0.932	27.588	-0.112	-0.112	0.000	0.000	0.000	0.000
89	A	113	CYS	0	-0.110	-0.040	24.034	0.000	0.000	0.000	0.000	0.000	0.000
90	A	114	HIS	0	0.062	0.024	26.516	0.009	0.009	0.000	0.000	0.000	0.000
91	A	115	LEU	0	0.021	-0.004	28.761	0.007	0.007	0.000	0.000	0.000	0.000
92	A	116	GLN	0	-0.087	-0.028	28.332	0.010	0.010	0.000	0.000	0.000	0.000
93	A	117	LEU	0	-0.037	-0.020	24.925	0.003	0.003	0.000	0.000	0.000	0.000
94	A	118	GLY	0	-0.051	-0.004	29.331	0.006	0.006	0.000	0.000	0.000	0.000
95	A	119	ASP	-1	-0.908	-0.956	30.308	-0.074	-0.074	0.000	0.000	0.000	0.000
96	A	120	LEU	0	-0.021	-0.045	32.572	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	121	ASP	-1	-0.877	-0.923	34.479	-0.061	-0.061	0.000	0.000	0.000	0.000
98	A	122	GLY	0	0.007	0.001	30.663	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	123	ALA	0	-0.016	-0.026	31.140	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	124	GLU	-1	-0.947	-0.959	32.199	-0.066	-0.066	0.000	0.000	0.000	0.000
101	A	125	SER	0	0.030	0.006	31.999	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	126	GLY	0	-0.001	0.007	30.184	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	127	PHE	0	0.057	0.013	30.836	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	128	TYR	0	-0.014	0.002	33.399	0.001	0.001	0.000	0.000	0.000	0.000
105	A	129	SER	0	-0.028	-0.032	30.776	0.000	0.000	0.000	0.000	0.000	0.000
106	A	130	ALA	0	-0.008	0.013	30.358	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	131	ARG	1	0.936	0.971	31.732	0.073	0.073	0.000	0.000	0.000	0.000
108	A	132	ALA	0	-0.057	-0.018	34.836	0.002	0.002	0.000	0.000	0.000	0.000
109	A	133	LEU	0	0.003	-0.003	28.746	0.001	0.001	0.000	0.000	0.000	0.000
110	A	134	ALA	0	-0.028	-0.041	32.320	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	135	ALA	0	-0.014	0.003	33.402	0.002	0.002	0.000	0.000	0.000	0.000
112	A	136	ALA	0	-0.046	-0.007	34.922	0.003	0.003	0.000	0.000	0.000	0.000
113	A	137	GLN	0	-0.048	-0.045	29.863	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	138	PRO	0	0.047	0.034	34.519	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	139	ALA	0	-0.018	-0.016	31.172	0.002	0.002	0.000	0.000	0.000	0.000
116	A	140	HIS	0	-0.019	-0.011	27.743	0.003	0.003	0.000	0.000	0.000	0.000
117	A	141	GLU	-1	-0.796	-0.898	32.986	-0.076	-0.076	0.000	0.000	0.000	0.000
118	A	142	ALA	0	-0.071	-0.044	35.104	0.003	0.003	0.000	0.000	0.000	0.000
119	A	143	LEU	0	-0.063	-0.034	29.915	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	144	ALA	0	0.035	0.023	33.922	0.000	0.000	0.000	0.000	0.000	0.000
121	A	145	ALA	0	0.008	0.001	35.996	0.003	0.003	0.000	0.000	0.000	0.000
122	A	146	ARG	1	0.917	0.957	33.414	0.083	0.083	0.000	0.000	0.000	0.000
123	A	147	ALA	0	0.053	0.029	33.521	0.001	0.001	0.000	0.000	0.000	0.000
124	A	148	GLY	0	-0.026	-0.022	35.173	0.002	0.002	0.000	0.000	0.000	0.000
125	A	149	ALA	0	0.006	-0.005	38.842	0.002	0.002	0.000	0.000	0.000	0.000
126	A	150	MET	0	-0.066	-0.008	33.871	0.003	0.003	0.000	0.000	0.000	0.000
127	A	151	LEU	0	-0.032	-0.021	37.104	0.002	0.002	0.000	0.000	0.000	0.000
128	A	152	GLU	-1	-0.954	-0.991	38.250	-0.057	-0.057	0.000	0.000	0.000	0.000
129	A	153	ALA	0	0.044	0.032	39.206	0.003	0.003	0.000	0.000	0.000	0.000
130	A	154	VAL	0	-0.024	-0.015	35.701	0.002	0.002	0.000	0.000	0.000	0.000
131	A	155	THR	0	0.017	0.021	39.055	0.001	0.001	0.000	0.000	0.000	0.000
132	A	156	ALA	0	-0.053	-0.041	41.916	0.002	0.002	0.000	0.000	0.000	0.000
133	A	157	ARG	1	0.898	0.989	39.522	0.053	0.053	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:25:LEU)