FMO DATABASE

FMODB ID: QY2LY

Calculation Name: 2XCC-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 2XCC

Chain ID: A

ChEMBL ID:
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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	OptAll
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	-1109673.369394
FMO2-HF: Nuclear repulsion	1057579.487154
FMO2-HF: Total energy	-52093.88224
FMO2-MP2: Total energy	-52243.065778

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.
-5.321	-1.062	0.688	-1.142	-3.806	0

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 : 0.055 / 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	-0.024	-0.018	3.489	-2.507	-1.010	0.015	-0.447	-1.064	0.002
4	A	28	LEU	0	0.001	0.008	2.898	-0.699	0.165	0.147	-0.311	-0.701	-0.001
5	A	29	ARG	1	0.879	0.950	4.093	1.077	1.512	-0.001	-0.044	-0.391	0.000
6	A	30	GLY	0	-0.003	-0.003	6.475	0.242	0.242	0.000	0.000	0.000	0.000
7	A	31	LEU	0	-0.036	-0.006	7.731	0.138	0.138	0.000	0.000	0.000	0.000
8	A	32	SER	0	0.029	0.015	10.600	0.009	0.009	0.000	0.000	0.000	0.000
9	A	33	GLU	-1	-0.880	-0.950	13.338	-0.344	-0.344	0.000	0.000	0.000	0.000
10	A	34	ASP	-1	-0.835	-0.914	15.414	-0.317	-0.317	0.000	0.000	0.000	0.000
11	A	35	THR	0	-0.029	-0.013	11.551	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	36	LEU	0	-0.007	0.000	8.842	-0.063	-0.063	0.000	0.000	0.000	0.000
13	A	37	GLU	-1	-0.789	-0.857	12.174	-0.336	-0.336	0.000	0.000	0.000	0.000
14	A	38	GLN	0	-0.085	-0.060	15.159	0.018	0.018	0.000	0.000	0.000	0.000
15	A	39	LEU	0	-0.013	-0.003	7.797	0.008	0.008	0.000	0.000	0.000	0.000
16	A	40	TYR	0	0.005	-0.008	12.501	0.014	0.014	0.000	0.000	0.000	0.000
17	A	41	ALA	0	0.010	0.001	14.197	0.031	0.031	0.000	0.000	0.000	0.000
18	A	42	LEU	0	-0.034	-0.007	12.925	0.032	0.032	0.000	0.000	0.000	0.000
19	A	43	GLY	0	0.046	0.010	14.123	0.027	0.027	0.000	0.000	0.000	0.000
20	A	44	PHE	0	-0.026	-0.015	14.808	0.041	0.041	0.000	0.000	0.000	0.000
21	A	45	ASN	0	0.008	-0.007	18.298	0.037	0.037	0.000	0.000	0.000	0.000
22	A	46	GLN	0	-0.012	-0.006	15.964	0.035	0.035	0.000	0.000	0.000	0.000
23	A	47	TYR	0	-0.051	-0.039	18.477	0.018	0.018	0.000	0.000	0.000	0.000
24	A	48	GLN	0	-0.035	-0.019	19.899	0.033	0.033	0.000	0.000	0.000	0.000
25	A	49	ALA	0	-0.047	-0.015	21.657	0.016	0.016	0.000	0.000	0.000	0.000
26	A	50	GLY	0	0.012	0.013	22.908	0.012	0.012	0.000	0.000	0.000	0.000
27	A	51	LYN	0	-0.037	-0.003	16.811	0.003	0.003	0.000	0.000	0.000	0.000
28	A	52	TRP	0	0.018	-0.006	17.463	-0.030	-0.030	0.000	0.000	0.000	0.000
29	A	53	ASP	-1	-0.794	-0.891	14.799	-0.213	-0.213	0.000	0.000	0.000	0.000
30	A	54	ASP	-1	-0.844	-0.925	13.163	-0.262	-0.262	0.000	0.000	0.000	0.000
31	A	55	ALA	0	0.007	0.009	12.698	-0.078	-0.078	0.000	0.000	0.000	0.000
32	A	56	GLN	0	0.008	0.005	12.094	-0.063	-0.063	0.000	0.000	0.000	0.000
33	A	57	LYS	1	0.768	0.876	9.015	0.137	0.137	0.000	0.000	0.000	0.000
34	A	58	ILE	0	-0.009	0.006	8.280	-0.204	-0.204	0.000	0.000	0.000	0.000
35	A	59	PHE	0	0.031	0.007	9.054	-0.118	-0.118	0.000	0.000	0.000	0.000
36	A	60	GLN	0	0.025	0.021	6.903	0.100	0.100	0.000	0.000	0.000	0.000
37	A	61	ALA	0	-0.017	-0.012	4.721	-0.282	-0.163	-0.001	-0.010	-0.108	0.000
38	A	62	LEU	0	0.000	0.004	5.355	-0.229	-0.229	0.000	0.000	0.000	0.000
39	A	63	CYS	0	-0.045	-0.018	7.997	0.021	0.021	0.000	0.000	0.000	0.000
40	A	64	MET	0	-0.059	-0.021	2.714	-0.957	0.083	0.525	-0.277	-1.287	-0.001
41	A	65	LEU	0	-0.078	-0.041	3.777	-0.525	-0.221	0.003	-0.053	-0.255	0.000
42	A	66	ASP	-1	-0.824	-0.919	6.033	-0.326	-0.326	0.000	0.000	0.000	0.000
43	A	67	HIS	0	-0.017	-0.006	7.459	-0.114	-0.114	0.000	0.000	0.000	0.000
44	A	68	TYR	0	0.005	-0.004	10.730	0.070	0.070	0.000	0.000	0.000	0.000
45	A	69	ASP	-1	-0.736	-0.824	13.658	-0.332	-0.332	0.000	0.000	0.000	0.000
46	A	70	ALA	0	0.036	0.011	14.777	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	71	ARG	1	0.770	0.826	16.475	0.349	0.349	0.000	0.000	0.000	0.000
48	A	72	TYR	0	-0.006	-0.015	10.945	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	73	PHE	0	0.045	0.016	10.841	0.000	0.000	0.000	0.000	0.000	0.000
50	A	74	LEU	0	-0.035	-0.009	15.333	0.028	0.028	0.000	0.000	0.000	0.000
51	A	75	GLY	0	0.019	0.018	16.401	0.022	0.022	0.000	0.000	0.000	0.000
52	A	76	LEU	0	-0.012	-0.013	11.198	0.023	0.023	0.000	0.000	0.000	0.000
53	A	77	GLY	0	0.022	0.001	14.780	0.026	0.026	0.000	0.000	0.000	0.000
54	A	78	ALA	0	0.031	0.027	18.040	0.022	0.022	0.000	0.000	0.000	0.000
55	A	79	CYS	0	-0.068	-0.018	16.071	0.014	0.014	0.000	0.000	0.000	0.000
56	A	80	ARG	1	0.869	0.927	10.953	0.323	0.323	0.000	0.000	0.000	0.000
57	A	81	GLN	0	0.018	-0.007	18.441	0.010	0.010	0.000	0.000	0.000	0.000
58	A	82	SER	0	-0.035	-0.022	21.536	0.017	0.017	0.000	0.000	0.000	0.000
59	A	83	LEU	0	-0.048	-0.020	17.379	0.010	0.010	0.000	0.000	0.000	0.000
60	A	84	GLY	0	0.023	0.024	21.573	0.012	0.012	0.000	0.000	0.000	0.000
61	A	85	LEU	0	-0.045	-0.005	17.047	0.009	0.009	0.000	0.000	0.000	0.000
62	A	86	TYR	0	0.005	-0.036	19.823	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	87	GLU	-1	-0.855	-0.922	20.517	-0.075	-0.075	0.000	0.000	0.000	0.000
64	A	88	GLN	0	0.001	-0.013	14.722	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	89	ALA	0	-0.031	-0.013	16.575	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	90	LEU	0	0.041	0.023	18.913	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	91	GLN	0	-0.023	-0.002	15.722	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	92	SER	0	-0.022	-0.007	14.910	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	93	TYR	0	-0.011	-0.028	16.092	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	94	SER	0	-0.034	-0.023	19.542	0.009	0.009	0.000	0.000	0.000	0.000
71	A	95	TYR	0	-0.083	-0.050	12.974	0.020	0.020	0.000	0.000	0.000	0.000
72	A	96	GLY	0	0.030	-0.007	17.309	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	97	ALA	0	-0.025	-0.021	18.346	0.003	0.003	0.000	0.000	0.000	0.000
74	A	98	LEU	0	-0.044	-0.015	18.452	0.013	0.013	0.000	0.000	0.000	0.000
75	A	99	MET	0	-0.052	-0.015	15.556	0.008	0.008	0.000	0.000	0.000	0.000
76	A	100	ASP	-1	-0.857	-0.928	19.206	-0.166	-0.166	0.000	0.000	0.000	0.000
77	A	101	ILE	0	-0.011	-0.006	22.241	0.004	0.004	0.000	0.000	0.000	0.000
78	A	102	ASN	0	-0.057	-0.034	25.395	0.019	0.019	0.000	0.000	0.000	0.000
79	A	103	GLU	-1	-0.757	-0.837	22.835	-0.160	-0.160	0.000	0.000	0.000	0.000
80	A	104	PRO	0	0.026	0.011	25.808	0.001	0.001	0.000	0.000	0.000	0.000
81	A	105	ARG	1	0.831	0.865	24.313	0.175	0.175	0.000	0.000	0.000	0.000
82	A	106	PHE	0	-0.009	0.022	19.000	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	107	PRO	0	0.000	0.003	23.940	0.004	0.004	0.000	0.000	0.000	0.000
84	A	108	PHE	0	0.019	0.009	26.976	0.008	0.008	0.000	0.000	0.000	0.000
85	A	109	HIS	1	0.858	0.914	23.818	0.148	0.148	0.000	0.000	0.000	0.000
86	A	110	ALA	0	0.020	0.023	24.043	0.003	0.003	0.000	0.000	0.000	0.000
87	A	111	ALA	0	-0.002	0.013	25.227	0.007	0.007	0.000	0.000	0.000	0.000
88	A	112	GLU	-1	-0.816	-0.884	27.353	-0.104	-0.104	0.000	0.000	0.000	0.000
89	A	113	CYS	0	-0.079	-0.038	23.721	0.001	0.001	0.000	0.000	0.000	0.000
90	A	114	HIS	0	0.021	0.010	26.149	0.008	0.008	0.000	0.000	0.000	0.000
91	A	115	LEU	0	0.016	-0.009	28.557	0.007	0.007	0.000	0.000	0.000	0.000
92	A	116	GLN	0	-0.086	-0.017	27.644	0.005	0.005	0.000	0.000	0.000	0.000
93	A	117	LEU	0	-0.029	-0.008	24.720	0.004	0.004	0.000	0.000	0.000	0.000
94	A	118	GLY	0	-0.019	0.001	29.002	0.006	0.006	0.000	0.000	0.000	0.000
95	A	119	ASP	-1	-0.873	-0.925	30.239	-0.052	-0.052	0.000	0.000	0.000	0.000
96	A	120	LEU	0	0.009	-0.022	32.275	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	121	ASP	-1	-0.791	-0.868	34.576	-0.043	-0.043	0.000	0.000	0.000	0.000
98	A	122	GLY	0	0.017	0.012	30.631	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	123	ALA	0	-0.017	-0.017	31.046	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	124	GLU	-1	-0.863	-0.919	32.098	-0.051	-0.051	0.000	0.000	0.000	0.000
101	A	125	SER	0	-0.020	-0.027	32.062	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	126	GLY	0	0.012	0.019	29.973	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	127	PHE	0	0.063	0.006	30.716	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	128	TYR	0	-0.004	-0.003	33.190	0.000	0.000	0.000	0.000	0.000	0.000
105	A	129	SER	0	-0.034	-0.034	30.696	0.000	0.000	0.000	0.000	0.000	0.000
106	A	130	ALA	0	-0.019	-0.001	30.161	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	131	ARG	1	0.931	0.969	31.376	0.061	0.061	0.000	0.000	0.000	0.000
108	A	132	ALA	0	-0.047	-0.017	34.398	0.001	0.001	0.000	0.000	0.000	0.000
109	A	133	LEU	0	0.013	0.010	28.352	0.001	0.001	0.000	0.000	0.000	0.000
110	A	134	ALA	0	-0.002	-0.002	32.246	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	135	ALA	0	-0.020	-0.011	33.263	0.001	0.001	0.000	0.000	0.000	0.000
112	A	136	ALA	0	-0.036	0.001	34.378	0.003	0.003	0.000	0.000	0.000	0.000
113	A	137	GLN	0	-0.081	-0.056	29.672	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	138	PRO	0	0.070	0.028	34.355	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	139	ALA	0	-0.060	-0.023	31.057	0.001	0.001	0.000	0.000	0.000	0.000
116	A	140	HIS	0	0.001	0.003	27.322	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	141	GLU	-1	-0.862	-0.924	32.766	-0.073	-0.073	0.000	0.000	0.000	0.000
118	A	142	ALA	0	-0.018	-0.020	34.836	0.003	0.003	0.000	0.000	0.000	0.000
119	A	143	LEU	0	-0.023	-0.011	29.244	0.001	0.001	0.000	0.000	0.000	0.000
120	A	144	ALA	0	0.031	0.012	33.539	0.002	0.002	0.000	0.000	0.000	0.000
121	A	145	ALA	0	-0.008	-0.004	35.864	0.004	0.004	0.000	0.000	0.000	0.000
122	A	146	ARG	1	0.841	0.909	33.556	0.076	0.076	0.000	0.000	0.000	0.000
123	A	147	ALA	0	0.024	0.003	33.337	0.002	0.002	0.000	0.000	0.000	0.000
124	A	148	GLY	0	-0.006	-0.016	35.002	0.003	0.003	0.000	0.000	0.000	0.000
125	A	149	ALA	0	-0.006	-0.001	38.689	0.003	0.003	0.000	0.000	0.000	0.000
126	A	150	MET	0	-0.033	0.018	33.412	0.001	0.001	0.000	0.000	0.000	0.000
127	A	151	LEU	0	-0.041	-0.007	36.593	0.002	0.002	0.000	0.000	0.000	0.000
128	A	152	GLU	-1	-0.858	-0.936	38.263	-0.052	-0.052	0.000	0.000	0.000	0.000
129	A	153	ALA	0	-0.035	-0.018	39.004	0.003	0.003	0.000	0.000	0.000	0.000
130	A	154	VAL	0	-0.030	-0.005	35.349	0.002	0.002	0.000	0.000	0.000	0.000
131	A	155	THR	0	0.010	-0.001	38.716	0.002	0.002	0.000	0.000	0.000	0.000
132	A	156	ALA	0	-0.057	-0.022	41.601	0.003	0.003	0.000	0.000	0.000	0.000
133	A	157	ARG	1	0.727	0.850	38.505	0.043	0.043	0.000	0.000	0.000	0.000

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