FMO DATABASE

FMODB ID: MNV1Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1174868.950307
FMO2-HF: Nuclear repulsion	1122895.714402
FMO2-HF: Total energy	-51973.235904
FMO2-MP2: Total energy	-52124.291967

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.
-11.28	-5.998	4.797	-4.077	-6.002	-0.031

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 : -0.063 / q_NPA : -0.042

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

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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	0.912	2.413	-1.692	0.399	0.961	-0.903	-2.149	-0.003
4	A	5	ILE	0	-0.032	-0.006	5.002	0.600	0.644	-0.001	-0.004	-0.039	0.000
5	A	6	LEU	0	-0.003	0.005	8.543	0.115	0.115	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.011	-0.015	10.670	0.053	0.053	0.000	0.000	0.000	0.000
7	A	8	VAL	0	-0.028	-0.027	14.088	0.056	0.056	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.803	-0.912	17.051	-0.199	-0.199	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.836	-0.912	20.583	-0.105	-0.105	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.919	-0.954	23.352	-0.109	-0.109	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.779	0.856	20.270	0.117	0.117	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.021	0.007	21.410	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.004	0.006	21.602	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.806	0.898	17.054	0.172	0.172	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.824	-0.892	18.003	-0.195	-0.195	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.025	0.013	19.555	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.006	0.007	16.953	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	19	ILE	0	-0.013	-0.018	14.037	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.027	-0.006	16.378	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.059	-0.039	19.145	0.023	0.023	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.019	0.009	13.846	0.001	0.001	0.000	0.000	0.000	0.000
22	A	23	ASN	0	0.028	0.009	16.342	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	24	TRP	0	0.024	-0.016	10.394	-0.069	-0.069	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.909	0.965	12.564	0.265	0.265	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.052	-0.022	14.927	0.018	0.018	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.011	-0.005	11.553	0.016	0.016	0.000	0.000	0.000	0.000
27	A	28	SER	0	0.001	-0.011	8.732	0.125	0.125	0.000	0.000	0.000	0.000
28	A	29	PHE	0	0.004	0.003	6.033	-0.272	-0.272	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.830	-0.895	2.168	-9.140	-6.786	3.332	-2.815	-2.870	-0.029
30	A	31	GLN	0	-0.091	-0.054	2.749	1.236	2.025	0.506	-0.353	-0.942	0.001
31	A	32	ILE	0	0.024	0.007	4.860	-0.396	-0.392	-0.001	-0.002	-0.002	0.000
32	A	33	ASP	-1	-0.829	-0.881	6.293	-0.335	-0.335	0.000	0.000	0.000	0.000
33	A	34	GLN	0	-0.010	-0.017	9.426	-0.052	-0.052	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.005	0.007	13.175	0.065	0.065	0.000	0.000	0.000	0.000
35	A	36	ASH	0	-0.042	-0.048	15.942	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.690	-0.810	19.140	-0.090	-0.090	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.057	0.024	18.649	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	39	ILE	0	0.035	0.009	18.285	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	40	ASN	0	-0.025	-0.015	16.450	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.033	0.014	14.303	0.005	0.005	0.000	0.000	0.000	0.000
41	A	42	ILE	0	0.031	0.012	13.481	-0.032	-0.032	0.000	0.000	0.000	0.000
42	A	43	GLN	0	-0.034	-0.014	14.303	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.006	0.000	9.838	0.066	0.066	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.076	0.041	9.777	0.038	0.038	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.013	0.020	10.186	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.755	0.864	10.132	-0.210	-0.210	0.000	0.000	0.000	0.000
47	A	48	HIS	0	0.012	0.009	5.875	0.600	0.600	0.000	0.000	0.000	0.000
48	A	49	PRO	0	0.025	0.028	4.842	-0.207	-0.207	0.000	0.000	0.000	0.000
49	A	50	PRO	0	-0.015	-0.003	5.578	-0.912	-0.912	0.000	0.000	0.000	0.000
50	A	51	ASN	0	0.027	0.005	5.563	-1.130	-1.130	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.002	-0.009	8.644	0.339	0.339	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.012	0.010	10.650	-0.074	-0.074	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.023	-0.005	13.260	0.058	0.058	0.000	0.000	0.000	0.000
54	A	55	THR	0	0.021	-0.008	15.719	0.023	0.023	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.737	-0.848	18.616	-0.184	-0.184	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.020	-0.015	22.137	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.761	0.862	24.593	0.140	0.140	0.000	0.000	0.000	0.000
58	A	59	MET	0	-0.001	0.001	20.207	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.007	0.004	25.788	0.006	0.006	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.798	0.874	22.386	0.068	0.068	0.000	0.000	0.000	0.000
61	A	62	MET	0	0.019	0.023	21.303	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.816	-0.869	23.397	-0.145	-0.145	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.052	0.013	21.303	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.046	-0.030	21.315	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.875	-0.933	22.683	-0.101	-0.101	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.003	0.009	16.315	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.014	-0.011	17.894	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.902	-0.944	18.451	-0.175	-0.175	0.000	0.000	0.000	0.000
69	A	70	ASN	0	-0.096	-0.065	18.679	0.026	0.026	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.007	-0.010	13.246	0.006	0.006	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.002	0.002	14.731	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.901	0.956	16.734	0.089	0.089	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.068	-0.026	13.731	0.043	0.043	0.000	0.000	0.000	0.000
74	A	75	TYR	0	-0.049	-0.059	10.050	0.032	0.032	0.000	0.000	0.000	0.000
75	A	76	PRO	0	0.029	0.020	12.607	-0.073	-0.073	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.903	-0.956	10.894	-0.189	-0.189	0.000	0.000	0.000	0.000
77	A	78	CYS	0	-0.096	-0.030	11.265	-0.166	-0.166	0.000	0.000	0.000	0.000
78	A	79	SER	0	0.019	0.027	12.146	0.126	0.126	0.000	0.000	0.000	0.000
79	A	80	VAL	0	0.012	-0.007	13.775	-0.077	-0.077	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.016	-0.014	15.658	0.045	0.045	0.000	0.000	0.000	0.000
81	A	82	PHE	0	0.005	-0.004	18.451	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	MET	0	0.009	0.009	20.494	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	84	SER	0	-0.011	-0.033	23.604	0.006	0.006	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.054	-0.028	27.213	0.006	0.006	0.000	0.000	0.000	0.000
85	A	86	TYR	0	-0.026	-0.012	30.125	0.011	0.011	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.043	-0.048	31.879	0.005	0.005	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.783	-0.869	29.183	-0.132	-0.132	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.850	0.912	30.174	0.126	0.126	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.876	-0.948	31.225	-0.103	-0.103	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.040	0.006	27.911	0.010	0.010	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.002	-0.004	29.501	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.845	0.936	25.211	0.195	0.195	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.033	-0.026	25.977	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.049	0.037	25.451	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.038	-0.021	26.323	0.010	0.010	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.966	0.981	24.615	0.095	0.095	0.000	0.000	0.000	0.000
97	A	98	PHE	0	-0.009	-0.037	23.518	0.013	0.013	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.943	0.971	23.731	0.131	0.131	0.000	0.000	0.000	0.000
99	A	100	ALA	0	-0.020	0.015	22.937	0.009	0.009	0.000	0.000	0.000	0.000
100	A	101	ILE	0	0.053	0.041	20.488	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.875	0.932	19.804	0.337	0.337	0.000	0.000	0.000	0.000
102	A	103	TYR	0	-0.008	-0.021	21.499	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.028	0.032	22.254	0.002	0.002	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.753	-0.853	24.745	-0.153	-0.153	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.844	0.921	25.966	0.169	0.169	0.000	0.000	0.000	0.000
106	A	107	PRO	0	-0.015	-0.017	28.576	0.010	0.010	0.000	0.000	0.000	0.000
107	A	108	ILE	0	0.020	-0.003	22.350	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.760	-0.872	25.730	-0.221	-0.221	0.000	0.000	0.000	0.000
109	A	110	PRO	0	-0.005	-0.011	22.119	-0.023	-0.023	0.000	0.000	0.000	0.000
110	A	111	SER	0	0.005	0.005	21.579	-0.032	-0.032	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.929	-0.972	22.495	-0.231	-0.231	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.027	-0.010	18.521	-0.025	-0.025	0.000	0.000	0.000	0.000
113	A	114	MET	0	-0.002	0.016	16.387	-0.065	-0.065	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.823	-0.927	18.119	-0.349	-0.349	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.028	-0.007	19.215	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.017	0.009	13.089	-0.048	-0.048	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.843	0.916	14.498	0.263	0.263	0.000	0.000	0.000	0.000
118	A	119	GLN	0	0.018	0.032	15.965	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	120	SER	0	0.004	0.003	13.948	0.044	0.044	0.000	0.000	0.000	0.000
120	A	121	ILE	0	0.000	0.003	9.376	-0.036	-0.036	0.000	0.000	0.000	0.000
121	A	122	GLN	0	-0.057	-0.028	12.328	0.003	0.003	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.045	-0.034	14.885	0.068	0.068	0.000	0.000	0.000	0.000
123	A	124	VAL	0	0.019	0.011	8.641	0.056	0.056	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.007	-0.004	8.521	0.117	0.117	0.000	0.000	0.000	0.000
125	A	126	GLN	0	-0.019	-0.017	11.572	0.110	0.110	0.000	0.000	0.000	0.000
126	A	127	HIS	0	-0.047	-0.004	12.952	0.108	0.108	0.000	0.000	0.000	0.000
127	A	128	GLN	0	0.047	0.018	6.232	0.136	0.136	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.055	-0.020	11.217	0.142	0.142	0.000	0.000	0.000	0.000
129	A	130	GLN	0	-0.035	-0.015	13.925	0.008	0.008	0.000	0.000	0.000	0.000
130	A	131	GLN	0	-0.105	-0.040	12.212	0.056	0.056	0.000	0.000	0.000	0.000

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