FMO DATABASE

FMODB ID: 17L8Z

Calculation Name: 3CAN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CAN

Chain ID: A

ChEMBL ID:

UniProt ID: A6L094

Base Structure: X-ray

Registration Date: 2023-09-19

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	161
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1598411.607922
FMO2-HF: Nuclear repulsion	1534213.06699
FMO2-HF: Total energy	-64198.540932
FMO2-MP2: Total energy	-64383.282934

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:7:GLY)

Summations of interaction energy for fragment #1(A:7:GLY)

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.
0.66	1.511	-0.004	-0.385	-0.462	0.001

Interaction energy analysis for fragmet #1(A:7:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.008

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	9	GLY	0	0.024	0.000	3.798	0.064	0.915	-0.004	-0.385	-0.462	0.001
4	A	10	VAL	0	-0.043	-0.010	6.516	-0.020	-0.020	0.000	0.000	0.000	0.000
5	A	11	THR	0	0.013	-0.010	10.295	0.190	0.190	0.000	0.000	0.000	0.000
6	A	12	PHE	0	-0.023	-0.006	12.799	-0.054	-0.054	0.000	0.000	0.000	0.000
7	A	13	CYS	0	0.005	-0.019	16.556	0.046	0.046	0.000	0.000	0.000	0.000
8	A	14	GLY	0	0.030	0.017	18.692	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	15	GLY	0	0.046	0.011	22.432	0.003	0.003	0.000	0.000	0.000	0.000
10	A	16	GLU	-1	-0.816	-0.889	24.202	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	17	PRO	0	-0.005	-0.012	20.275	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	18	LEU	0	-0.013	-0.006	22.119	0.000	0.000	0.000	0.000	0.000	0.000
13	A	19	LEU	0	-0.015	0.010	24.744	0.004	0.004	0.000	0.000	0.000	0.000
14	A	20	HIS	1	0.739	0.860	24.652	0.034	0.034	0.000	0.000	0.000	0.000
15	A	21	PRO	0	0.042	0.018	24.562	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	22	GLU	-1	-0.889	-0.948	24.201	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	23	PHE	0	-0.018	-0.015	21.392	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	24	LEU	0	0.009	0.014	18.560	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	25	ILE	0	0.024	0.015	19.421	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	26	ASP	-1	-0.856	-0.910	20.007	-0.068	-0.068	0.000	0.000	0.000	0.000
21	A	27	ILE	0	-0.027	-0.019	16.156	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	28	LEU	0	0.002	0.004	14.859	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	29	LYS	1	0.954	0.982	15.390	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	30	ARG	1	0.835	0.913	16.643	0.093	0.093	0.000	0.000	0.000	0.000
25	A	31	CYS	0	-0.026	-0.016	11.689	-0.038	-0.038	0.000	0.000	0.000	0.000
26	A	32	GLY	0	0.043	0.021	11.770	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	33	GLN	0	-0.075	-0.035	13.085	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	34	GLN	0	-0.045	-0.024	11.662	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	35	GLY	0	-0.008	0.015	9.696	-0.062	-0.062	0.000	0.000	0.000	0.000
30	A	36	ILE	0	-0.069	-0.023	7.010	-0.040	-0.040	0.000	0.000	0.000	0.000
31	A	37	HIS	0	0.013	0.013	6.000	0.124	0.124	0.000	0.000	0.000	0.000
32	A	38	ARG	1	0.803	0.875	7.632	-0.290	-0.290	0.000	0.000	0.000	0.000
33	A	39	ALA	0	0.018	0.018	10.902	0.095	0.095	0.000	0.000	0.000	0.000
34	A	40	VAL	0	0.006	-0.018	12.847	-0.082	-0.082	0.000	0.000	0.000	0.000
35	A	41	ASP	-1	-0.768	-0.845	16.500	0.105	0.105	0.000	0.000	0.000	0.000
36	A	42	THR	0	-0.005	-0.007	19.262	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	43	THR	0	0.040	-0.008	22.278	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	44	LEU	0	0.010	-0.005	24.670	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	45	LEU	0	-0.029	0.001	23.749	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	46	ALA	0	0.039	0.036	27.044	0.004	0.004	0.000	0.000	0.000	0.000
41	A	47	ARG	1	0.893	0.949	29.768	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	48	LYS	1	1.034	0.998	28.674	-0.045	-0.045	0.000	0.000	0.000	0.000
43	A	49	GLU	-1	-0.907	-0.959	28.147	0.033	0.033	0.000	0.000	0.000	0.000
44	A	50	THR	0	-0.009	-0.008	24.915	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	51	VAL	0	0.040	0.023	23.598	0.001	0.001	0.000	0.000	0.000	0.000
46	A	52	ASP	-1	-0.821	-0.905	23.159	0.088	0.088	0.000	0.000	0.000	0.000
47	A	53	GLU	-1	-0.867	-0.939	23.251	0.047	0.047	0.000	0.000	0.000	0.000
48	A	54	VAL	0	0.033	0.000	18.835	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	55	MET	0	-0.034	0.007	18.809	0.011	0.011	0.000	0.000	0.000	0.000
50	A	56	ARG	1	0.859	0.938	18.907	-0.050	-0.050	0.000	0.000	0.000	0.000
51	A	57	ASN	0	-0.133	-0.069	17.385	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	58	CYS	0	-0.062	-0.038	14.015	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	59	GLU	-1	-0.732	-0.842	9.952	0.230	0.230	0.000	0.000	0.000	0.000
54	A	60	LEU	0	-0.037	-0.001	11.766	0.050	0.050	0.000	0.000	0.000	0.000
55	A	61	LEU	0	-0.008	-0.006	14.273	-0.056	-0.056	0.000	0.000	0.000	0.000
56	A	62	LEU	0	-0.047	-0.026	13.867	0.037	0.037	0.000	0.000	0.000	0.000
57	A	63	ILE	0	0.002	-0.002	17.942	-0.032	-0.032	0.000	0.000	0.000	0.000
58	A	64	ASP	-1	-0.872	-0.934	21.497	0.113	0.113	0.000	0.000	0.000	0.000
59	A	65	LEU	0	-0.024	-0.030	23.393	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	66	LYS	1	0.790	0.790	26.267	-0.043	-0.043	0.000	0.000	0.000	0.000
61	A	67	SER	0	0.037	0.022	28.207	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	68	MET	0	0.013	0.022	31.517	0.002	0.002	0.000	0.000	0.000	0.000
63	A	69	ASP	-1	-0.891	-0.947	33.568	0.037	0.037	0.000	0.000	0.000	0.000
64	A	70	SER	0	0.021	-0.014	35.625	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	71	THR	0	0.009	0.014	36.787	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	72	VAL	0	-0.029	-0.004	33.781	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	73	HIS	0	0.004	-0.027	30.094	0.004	0.004	0.000	0.000	0.000	0.000
68	A	74	GLN	0	-0.009	0.001	33.645	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	75	THR	0	-0.084	-0.039	36.290	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	76	PHE	0	-0.052	-0.042	31.829	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	77	CYM	-1	-0.771	-0.779	30.410	0.041	0.041	0.000	0.000	0.000	0.000
72	A	78	ASP	-1	-0.944	-0.948	31.935	0.009	0.009	0.000	0.000	0.000	0.000
73	A	79	VAL	0	-0.071	-0.048	31.149	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	80	PRO	0	0.011	0.031	34.191	0.003	0.003	0.000	0.000	0.000	0.000
75	A	81	ASN	0	-0.010	-0.020	31.965	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	82	GLU	-1	-0.814	-0.916	32.434	0.049	0.049	0.000	0.000	0.000	0.000
77	A	83	LEU	0	-0.102	-0.048	30.101	0.004	0.004	0.000	0.000	0.000	0.000
78	A	84	ILE	0	0.057	0.039	27.094	0.005	0.005	0.000	0.000	0.000	0.000
79	A	85	LEU	0	0.018	0.007	28.308	0.010	0.010	0.000	0.000	0.000	0.000
80	A	86	LYS	1	0.893	0.945	30.133	-0.050	-0.050	0.000	0.000	0.000	0.000
81	A	87	ASN	0	-0.026	-0.038	25.990	0.002	0.002	0.000	0.000	0.000	0.000
82	A	88	ILE	0	0.026	0.024	24.824	0.009	0.009	0.000	0.000	0.000	0.000
83	A	89	ARG	1	0.943	0.985	26.211	-0.080	-0.080	0.000	0.000	0.000	0.000
84	A	90	ARG	1	0.816	0.901	27.261	-0.075	-0.075	0.000	0.000	0.000	0.000
85	A	91	VAL	0	0.010	-0.003	21.165	0.001	0.001	0.000	0.000	0.000	0.000
86	A	92	ALA	0	0.002	0.008	23.876	0.011	0.011	0.000	0.000	0.000	0.000
87	A	93	GLU	-1	-0.970	-1.003	25.427	0.092	0.092	0.000	0.000	0.000	0.000
88	A	94	ALA	0	-0.085	-0.032	24.120	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	95	ASP	-1	-0.892	-0.941	23.613	0.197	0.197	0.000	0.000	0.000	0.000
90	A	96	PHE	0	-0.008	-0.005	16.491	0.018	0.018	0.000	0.000	0.000	0.000
91	A	97	PRO	0	0.012	0.006	15.436	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	98	TYR	0	0.002	-0.032	17.378	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	99	TYR	0	0.002	0.007	11.570	0.060	0.060	0.000	0.000	0.000	0.000
94	A	100	ILE	0	0.006	0.005	17.681	-0.032	-0.032	0.000	0.000	0.000	0.000
95	A	101	ARG	1	0.887	0.956	15.618	-0.153	-0.153	0.000	0.000	0.000	0.000
96	A	102	ILE	0	0.034	0.012	20.802	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	103	PRO	0	0.001	0.005	23.145	0.002	0.002	0.000	0.000	0.000	0.000
98	A	104	LEU	0	-0.006	0.024	24.565	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	105	ILE	0	0.024	-0.006	26.978	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	106	GLU	-1	-0.882	-0.940	30.079	0.045	0.045	0.000	0.000	0.000	0.000
101	A	107	GLY	0	-0.040	-0.057	33.135	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	108	VAL	0	-0.061	-0.013	32.323	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	109	ASN	0	-0.029	-0.043	28.267	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	110	ALA	0	0.033	0.021	30.822	0.007	0.007	0.000	0.000	0.000	0.000
105	A	111	ASP	-1	-0.849	-0.923	31.925	0.055	0.055	0.000	0.000	0.000	0.000
106	A	112	GLU	-1	-0.804	-0.912	34.123	0.063	0.063	0.000	0.000	0.000	0.000
107	A	113	LYS	1	0.941	0.977	35.117	-0.043	-0.043	0.000	0.000	0.000	0.000
108	A	114	ASN	0	0.039	0.023	30.806	0.002	0.002	0.000	0.000	0.000	0.000
109	A	115	ILE	0	0.023	0.015	28.664	0.006	0.006	0.000	0.000	0.000	0.000
110	A	116	LYS	1	0.922	0.948	31.150	-0.059	-0.059	0.000	0.000	0.000	0.000
111	A	117	LEU	0	-0.027	-0.007	33.457	0.002	0.002	0.000	0.000	0.000	0.000
112	A	118	SER	0	-0.012	-0.029	28.731	0.003	0.003	0.000	0.000	0.000	0.000
113	A	119	ALA	0	-0.003	-0.001	28.956	0.008	0.008	0.000	0.000	0.000	0.000
114	A	120	GLU	-1	-0.869	-0.911	30.026	0.079	0.079	0.000	0.000	0.000	0.000
115	A	121	PHE	0	-0.049	-0.020	28.250	0.000	0.000	0.000	0.000	0.000	0.000
116	A	122	LEU	0	0.016	0.008	24.916	0.003	0.003	0.000	0.000	0.000	0.000
117	A	123	ALA	0	0.017	0.015	27.930	0.008	0.008	0.000	0.000	0.000	0.000
118	A	124	SER	0	-0.112	-0.062	29.512	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	125	LEU	0	-0.061	-0.023	26.849	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	126	PRO	0	-0.024	-0.010	28.293	0.004	0.004	0.000	0.000	0.000	0.000
121	A	127	ARG	1	0.844	0.938	18.388	-0.274	-0.274	0.000	0.000	0.000	0.000
122	A	128	HIS	0	-0.014	0.002	23.544	0.005	0.005	0.000	0.000	0.000	0.000
123	A	129	PRO	0	-0.015	0.001	20.304	0.016	0.016	0.000	0.000	0.000	0.000
124	A	130	GLU	-1	-0.936	-0.970	15.277	0.433	0.433	0.000	0.000	0.000	0.000
125	A	131	ILE	0	-0.081	-0.044	15.077	0.011	0.011	0.000	0.000	0.000	0.000
126	A	132	ILE	0	0.030	0.014	18.089	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	133	ASN	0	-0.048	-0.032	15.331	0.007	0.007	0.000	0.000	0.000	0.000
128	A	134	LEU	0	0.048	0.028	19.141	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	135	LEU	0	-0.031	-0.018	17.929	0.005	0.005	0.000	0.000	0.000	0.000
130	A	136	PRO	0	0.032	0.017	21.700	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	137	TYR	0	0.020	0.017	24.115	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	138	HIS	0	-0.024	-0.004	24.006	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	139	ASP	-1	-0.943	-0.951	26.849	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	158	LYS	1	0.935	0.968	36.757	-0.031	-0.031	0.000	0.000	0.000	0.000
135	A	159	MET	0	-0.001	0.011	31.098	0.002	0.002	0.000	0.000	0.000	0.000
136	A	160	GLN	0	-0.038	-0.016	32.968	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	161	THR	0	0.013	-0.022	27.686	0.002	0.002	0.000	0.000	0.000	0.000
138	A	162	PRO	0	-0.033	0.004	27.931	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	163	SER	0	0.056	0.028	29.572	0.003	0.003	0.000	0.000	0.000	0.000
140	A	164	GLU	-1	-0.886	-0.952	27.835	0.064	0.064	0.000	0.000	0.000	0.000
141	A	165	GLU	-1	-0.944	-0.974	29.550	0.055	0.055	0.000	0.000	0.000	0.000
142	A	166	VAL	0	0.048	0.023	30.832	0.005	0.005	0.000	0.000	0.000	0.000
143	A	167	GLN	0	-0.049	-0.044	25.339	0.014	0.014	0.000	0.000	0.000	0.000
144	A	168	GLN	0	0.037	0.008	24.827	0.015	0.015	0.000	0.000	0.000	0.000
145	A	169	GLN	0	-0.009	0.008	28.459	0.005	0.005	0.000	0.000	0.000	0.000
146	A	170	CYS	0	-0.056	-0.023	27.847	0.002	0.002	0.000	0.000	0.000	0.000
147	A	171	ILE	0	0.019	0.008	22.973	0.008	0.008	0.000	0.000	0.000	0.000
148	A	172	GLN	0	-0.072	-0.031	26.514	0.009	0.009	0.000	0.000	0.000	0.000
149	A	173	ILE	0	0.023	0.016	29.470	0.001	0.001	0.000	0.000	0.000	0.000
150	A	174	LEU	0	-0.013	-0.020	24.797	0.002	0.002	0.000	0.000	0.000	0.000
151	A	175	THR	0	-0.024	-0.020	26.161	0.011	0.011	0.000	0.000	0.000	0.000
152	A	176	ASP	-1	-0.890	-0.933	27.536	0.097	0.097	0.000	0.000	0.000	0.000
153	A	177	TYR	0	-0.176	-0.107	29.997	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	178	GLY	0	-0.037	-0.014	28.147	0.001	0.001	0.000	0.000	0.000	0.000
155	A	179	LEU	0	-0.062	-0.017	24.582	0.014	0.014	0.000	0.000	0.000	0.000
156	A	180	LYS	1	0.963	0.984	18.610	-0.319	-0.319	0.000	0.000	0.000	0.000
157	A	181	ALA	0	0.045	0.016	20.987	0.011	0.011	0.000	0.000	0.000	0.000
158	A	182	THR	0	-0.009	-0.004	16.458	0.000	0.000	0.000	0.000	0.000	0.000
159	A	183	ILE	0	0.012	0.022	19.887	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	184	GLY	0	-0.012	-0.009	17.476	0.008	0.008	0.000	0.000	0.000	0.000
161	A	185	GLY	0	-0.007	-0.015	12.823	0.062	0.062	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLY)