FMO DATABASE

FMODB ID: 984V2

Calculation Name: 3CU5-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: 3CU5

Chain ID: A

ChEMBL ID:
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UniProt ID: A9KIW7

Base Structure: X-ray

Registration Date: 2023-09-21

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	130
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1173629.875313
FMO2-HF: Nuclear repulsion	1121657.803494
FMO2-HF: Total energy	-51972.07182
FMO2-MP2: Total energy	-52123.272926

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-10.682	-5.09	2.458	-3.383	-4.667	-0.023

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.064 / q_NPA : -0.043

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	4	ARG	1	0.863	0.928	2.722	-1.144	0.881	0.759	-0.839	-1.946	-0.001
4	A	5	ILE	0	-0.008	0.013	4.668	0.374	0.402	-0.001	-0.006	-0.020	0.000
5	A	6	LEU	0	-0.012	-0.013	8.322	0.148	0.148	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.014	-0.016	10.640	0.053	0.053	0.000	0.000	0.000	0.000
7	A	8	VAL	0	-0.021	-0.030	13.920	0.053	0.053	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.863	-0.944	16.914	-0.199	-0.199	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.833	-0.917	20.219	-0.108	-0.108	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.954	-0.965	23.087	-0.103	-0.103	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.796	0.874	20.617	0.100	0.100	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.016	-0.002	21.497	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.038	0.024	21.470	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.845	0.910	16.949	0.162	0.162	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.817	-0.871	18.183	-0.173	-0.173	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.014	0.015	19.458	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.030	0.012	16.444	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	19	ILE	0	-0.013	-0.016	14.009	-0.029	-0.029	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.060	-0.034	16.384	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.086	-0.057	19.372	0.015	0.015	0.000	0.000	0.000	0.000
21	A	22	ILE	0	0.015	0.027	13.927	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.002	0.003	16.018	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	24	TRP	0	0.026	-0.028	10.688	-0.059	-0.059	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.930	0.978	12.620	0.227	0.227	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.059	-0.028	14.209	-0.031	-0.031	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.014	-0.004	11.560	0.015	0.015	0.000	0.000	0.000	0.000
27	A	28	SER	0	0.033	-0.008	7.955	0.098	0.098	0.000	0.000	0.000	0.000
28	A	29	PHE	0	-0.033	-0.002	6.137	-0.244	-0.244	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.826	-0.900	2.295	-8.735	-5.799	1.659	-2.379	-2.216	-0.022
30	A	31	GLN	0	-0.076	-0.051	3.303	1.181	1.786	0.042	-0.159	-0.489	0.000
31	A	32	ILE	0	0.007	0.006	5.097	-0.384	-0.386	-0.001	0.000	0.004	0.000
32	A	33	ASP	-1	-0.833	-0.886	6.766	-0.205	-0.205	0.000	0.000	0.000	0.000
33	A	34	GLN	0	0.031	-0.006	9.806	-0.061	-0.061	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.017	-0.002	13.512	0.063	0.063	0.000	0.000	0.000	0.000
35	A	36	ASH	0	-0.048	-0.028	15.979	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.720	-0.836	19.145	-0.093	-0.093	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.086	0.027	18.840	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	39	ILE	0	0.032	0.002	18.398	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	40	ASN	0	-0.036	-0.023	16.625	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.040	0.025	14.575	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	42	ILE	0	0.015	0.013	13.633	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	43	GLN	0	-0.036	-0.020	14.082	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	44	ILE	0	0.001	0.000	9.708	0.066	0.066	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.024	0.021	9.716	0.020	0.020	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.008	0.018	10.301	-0.044	-0.044	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.843	0.923	10.115	-0.250	-0.250	0.000	0.000	0.000	0.000
47	A	48	HIS	0	-0.028	-0.027	5.708	0.586	0.586	0.000	0.000	0.000	0.000
48	A	49	PRO	0	0.015	0.023	5.084	-0.215	-0.215	0.000	0.000	0.000	0.000
49	A	50	PRO	0	-0.017	0.005	5.284	-0.861	-0.861	0.000	0.000	0.000	0.000
50	A	51	ASN	0	0.040	0.007	5.077	-1.137	-1.137	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.013	-0.006	8.295	0.347	0.347	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.007	0.002	10.639	-0.033	-0.033	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.003	0.017	13.421	0.047	0.047	0.000	0.000	0.000	0.000
54	A	55	THR	0	0.031	-0.005	15.566	0.023	0.023	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.739	-0.829	18.568	-0.196	-0.196	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.011	-0.008	22.305	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.865	0.925	24.591	0.139	0.139	0.000	0.000	0.000	0.000
58	A	59	MET	0	-0.013	-0.009	20.263	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.038	0.008	26.087	0.006	0.006	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.808	0.899	22.617	0.076	0.076	0.000	0.000	0.000	0.000
61	A	62	MET	0	0.011	0.024	21.295	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.834	-0.887	23.341	-0.154	-0.154	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.049	0.022	21.248	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.060	-0.040	21.284	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.866	-0.923	22.989	-0.120	-0.120	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.010	0.003	16.397	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.042	-0.026	17.897	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.896	-0.943	18.625	-0.210	-0.210	0.000	0.000	0.000	0.000
69	A	70	ASN	0	-0.103	-0.062	18.612	0.023	0.023	0.000	0.000	0.000	0.000
70	A	71	ILE	0	0.007	-0.007	13.293	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.006	0.000	15.154	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.897	0.955	16.887	0.139	0.139	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.081	-0.036	13.997	0.037	0.037	0.000	0.000	0.000	0.000
74	A	75	TYR	0	-0.017	-0.037	9.752	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	76	PRO	0	-0.015	0.012	12.651	-0.067	-0.067	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.876	-0.942	10.893	-0.310	-0.310	0.000	0.000	0.000	0.000
77	A	78	CYS	0	-0.084	-0.022	11.183	-0.145	-0.145	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.012	0.015	12.078	0.152	0.152	0.000	0.000	0.000	0.000
79	A	80	VAL	0	0.015	-0.014	13.646	-0.097	-0.097	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.037	-0.019	15.411	0.060	0.060	0.000	0.000	0.000	0.000
81	A	82	PHE	0	0.033	0.004	17.978	0.004	0.004	0.000	0.000	0.000	0.000
82	A	83	MET	0	-0.004	0.003	19.711	0.004	0.004	0.000	0.000	0.000	0.000
83	A	84	SER	0	-0.037	-0.047	22.917	0.004	0.004	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.075	-0.006	26.572	0.009	0.009	0.000	0.000	0.000	0.000
85	A	86	TYR	0	0.014	-0.011	29.634	0.009	0.009	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.008	-0.015	32.132	0.007	0.007	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.848	-0.919	28.980	-0.141	-0.141	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.850	0.913	29.768	0.130	0.130	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.919	-0.967	30.837	-0.107	-0.107	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.042	0.000	27.628	0.010	0.010	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.017	-0.036	29.492	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.896	0.987	24.793	0.207	0.207	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.045	-0.022	26.085	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.055	0.038	25.438	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.037	-0.022	26.360	0.012	0.012	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.946	0.960	24.727	0.109	0.109	0.000	0.000	0.000	0.000
97	A	98	PHE	0	0.021	-0.024	23.445	0.020	0.020	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.969	0.991	22.516	0.152	0.152	0.000	0.000	0.000	0.000
99	A	100	ALA	0	-0.011	0.020	22.885	0.010	0.010	0.000	0.000	0.000	0.000
100	A	101	ILE	0	0.000	0.022	19.943	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.891	0.950	19.676	0.347	0.347	0.000	0.000	0.000	0.000
102	A	103	TYR	0	-0.006	-0.034	21.522	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.024	0.023	21.675	0.004	0.004	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.803	-0.889	24.230	-0.159	-0.159	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.832	0.903	25.276	0.180	0.180	0.000	0.000	0.000	0.000
106	A	107	PRO	0	-0.005	-0.024	28.289	0.008	0.008	0.000	0.000	0.000	0.000
107	A	108	ILE	0	0.023	-0.001	22.253	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.756	-0.883	25.731	-0.202	-0.202	0.000	0.000	0.000	0.000
109	A	110	PRO	0	0.009	0.003	21.892	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	111	SER	0	-0.006	0.000	21.448	-0.032	-0.032	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.928	-0.962	22.513	-0.228	-0.228	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.056	-0.031	17.979	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	114	MET	0	-0.025	-0.001	16.669	-0.058	-0.058	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.834	-0.920	17.867	-0.330	-0.330	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.016	0.000	18.814	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.004	0.000	12.936	-0.056	-0.056	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.878	0.942	14.077	0.255	0.255	0.000	0.000	0.000	0.000
118	A	119	GLN	0	0.028	0.016	15.733	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	120	SER	0	0.016	0.002	13.592	0.035	0.035	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.016	-0.004	9.047	-0.053	-0.053	0.000	0.000	0.000	0.000
121	A	122	GLN	0	-0.068	-0.038	12.054	0.006	0.006	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.039	-0.031	14.600	0.076	0.076	0.000	0.000	0.000	0.000
123	A	124	VAL	0	0.046	0.020	8.147	0.042	0.042	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.001	0.013	8.541	0.126	0.126	0.000	0.000	0.000	0.000
125	A	126	GLN	0	0.003	0.003	11.372	0.109	0.109	0.000	0.000	0.000	0.000
126	A	127	HIS	0	-0.028	-0.003	12.243	0.132	0.132	0.000	0.000	0.000	0.000
127	A	128	GLN	0	0.025	0.022	6.291	0.074	0.074	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.083	-0.022	10.987	0.168	0.168	0.000	0.000	0.000	0.000
129	A	130	GLN	0	-0.084	-0.045	13.031	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	131	GLN	0	-0.053	-0.026	12.131	0.073	0.073	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)