FMO DATABASE

FMODB ID: 59KMZ

Calculation Name: 2IZ5-C-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IZ5

Chain ID: C

ChEMBL ID:

UniProt ID: Q8RV61

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	165
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1411933.686976
FMO2-HF: Nuclear repulsion	1354349.573549
FMO2-HF: Total energy	-57584.113427
FMO2-MP2: Total energy	-57752.109724

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(C:3:ACE )

Summations of interaction energy for fragment #1(C:3:ACE )

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.
0.602	1.629	-0.005	-0.522	-0.5	-0.001

Interaction energy analysis for fragmet #1(C:3:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.010

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	C	5	LYS	1	0.966	0.993	3.877	1.086	2.113	-0.005	-0.522	-0.500	-0.001
4	C	6	PRO	0	0.038	0.029	7.064	-0.016	-0.016	0.000	0.000	0.000	0.000
5	C	7	ILE	0	0.003	0.021	9.910	0.002	0.002	0.000	0.000	0.000	0.000
6	C	8	ILE	0	-0.018	-0.018	12.895	0.048	0.048	0.000	0.000	0.000	0.000
7	C	9	GLY	0	0.070	0.032	16.283	-0.007	-0.007	0.000	0.000	0.000	0.000
8	C	10	VAL	0	0.002	0.008	19.294	0.021	0.021	0.000	0.000	0.000	0.000
9	C	11	MET	0	-0.025	0.000	22.625	-0.003	-0.003	0.000	0.000	0.000	0.000
10	C	12	GLY	0	0.044	0.001	25.994	0.006	0.006	0.000	0.000	0.000	0.000
11	C	13	PRO	0	-0.004	0.020	29.503	-0.004	-0.004	0.000	0.000	0.000	0.000
12	C	14	GLY	0	0.024	0.011	32.109	-0.004	-0.004	0.000	0.000	0.000	0.000
13	C	15	LYS	1	0.954	0.955	33.959	0.058	0.058	0.000	0.000	0.000	0.000
14	C	16	ALA	0	-0.034	-0.023	36.229	0.002	0.002	0.000	0.000	0.000	0.000
15	C	17	ASP	-1	-0.909	-0.938	36.938	-0.048	-0.048	0.000	0.000	0.000	0.000
16	C	18	THR	0	-0.064	-0.018	32.958	-0.002	-0.002	0.000	0.000	0.000	0.000
17	C	19	ALA	0	0.011	0.005	35.853	0.002	0.002	0.000	0.000	0.000	0.000
18	C	20	GLU	-1	-0.837	-0.936	35.670	-0.048	-0.048	0.000	0.000	0.000	0.000
19	C	21	ASN	0	-0.020	-0.029	35.194	-0.004	-0.004	0.000	0.000	0.000	0.000
20	C	22	GLN	0	0.029	0.016	32.422	-0.002	-0.002	0.000	0.000	0.000	0.000
21	C	23	LEU	0	0.027	0.018	30.731	-0.007	-0.007	0.000	0.000	0.000	0.000
22	C	24	VAL	0	-0.027	0.008	30.398	-0.004	-0.004	0.000	0.000	0.000	0.000
23	C	25	MET	0	-0.001	-0.008	29.147	-0.004	-0.004	0.000	0.000	0.000	0.000
24	C	26	ALA	0	-0.003	0.005	26.640	-0.004	-0.004	0.000	0.000	0.000	0.000
25	C	27	ASN	0	-0.025	-0.006	25.363	-0.005	-0.005	0.000	0.000	0.000	0.000
26	C	28	GLU	-1	-0.895	-0.960	25.144	-0.052	-0.052	0.000	0.000	0.000	0.000
27	C	29	LEU	0	0.024	0.003	21.956	-0.001	-0.001	0.000	0.000	0.000	0.000
28	C	30	GLY	0	0.018	0.001	20.786	-0.011	-0.011	0.000	0.000	0.000	0.000
29	C	31	LYS	1	0.937	0.990	19.995	0.049	0.049	0.000	0.000	0.000	0.000
30	C	32	GLN	0	0.010	-0.002	19.900	-0.002	-0.002	0.000	0.000	0.000	0.000
31	C	33	ILE	0	0.008	0.021	16.047	0.001	0.001	0.000	0.000	0.000	0.000
32	C	34	ALA	0	0.016	0.017	15.481	-0.018	-0.018	0.000	0.000	0.000	0.000
33	C	35	THR	0	-0.038	-0.001	15.249	0.000	0.000	0.000	0.000	0.000	0.000
34	C	36	HIS	0	-0.116	-0.076	14.654	0.042	0.042	0.000	0.000	0.000	0.000
35	C	37	GLY	0	-0.017	-0.003	11.367	0.010	0.010	0.000	0.000	0.000	0.000
36	C	38	TRP	0	-0.069	-0.041	10.307	-0.101	-0.101	0.000	0.000	0.000	0.000
37	C	39	ILE	0	-0.027	-0.027	9.954	0.001	0.001	0.000	0.000	0.000	0.000
38	C	40	LEU	0	0.016	0.045	13.214	0.023	0.023	0.000	0.000	0.000	0.000
39	C	41	LEU	0	-0.052	-0.021	16.703	-0.011	-0.011	0.000	0.000	0.000	0.000
40	C	42	THR	0	-0.019	-0.039	18.381	0.028	0.028	0.000	0.000	0.000	0.000
41	C	43	GLY	0	0.041	0.022	22.162	-0.009	-0.009	0.000	0.000	0.000	0.000
42	C	44	GLY	0	0.027	0.012	25.362	0.003	0.003	0.000	0.000	0.000	0.000
43	C	45	ARG	1	0.767	0.870	26.538	0.090	0.090	0.000	0.000	0.000	0.000
44	C	46	SER	0	0.034	0.009	29.182	0.010	0.010	0.000	0.000	0.000	0.000
45	C	47	LEU	0	0.009	-0.011	30.089	-0.003	-0.003	0.000	0.000	0.000	0.000
46	C	48	GLY	0	0.024	-0.001	31.619	0.007	0.007	0.000	0.000	0.000	0.000
47	C	49	VAL	0	0.011	0.033	27.359	-0.005	-0.005	0.000	0.000	0.000	0.000
48	C	50	MET	0	-0.013	0.007	26.027	-0.007	-0.007	0.000	0.000	0.000	0.000
49	C	51	HIS	0	0.023	0.010	25.629	-0.005	-0.005	0.000	0.000	0.000	0.000
50	C	52	GLU	-1	-0.825	-0.923	27.170	-0.075	-0.075	0.000	0.000	0.000	0.000
51	C	53	ALA	0	0.015	0.022	22.955	-0.001	-0.001	0.000	0.000	0.000	0.000
52	C	54	MET	0	-0.005	-0.017	20.806	-0.005	-0.005	0.000	0.000	0.000	0.000
53	C	55	LYS	1	0.861	0.948	22.701	0.075	0.075	0.000	0.000	0.000	0.000
54	C	56	GLY	0	0.078	0.036	24.070	0.003	0.003	0.000	0.000	0.000	0.000
55	C	57	ALA	0	-0.050	-0.030	18.857	0.001	0.001	0.000	0.000	0.000	0.000
56	C	58	LYS	1	0.832	0.921	18.911	0.184	0.184	0.000	0.000	0.000	0.000
57	C	59	GLU	-1	-0.954	-0.957	21.587	-0.068	-0.068	0.000	0.000	0.000	0.000
58	C	60	ALA	0	-0.056	-0.024	20.178	0.009	0.009	0.000	0.000	0.000	0.000
59	C	61	GLY	0	-0.032	-0.012	18.998	0.000	0.000	0.000	0.000	0.000	0.000
60	C	62	GLY	0	-0.021	-0.019	15.609	-0.019	-0.019	0.000	0.000	0.000	0.000
61	C	63	THR	0	-0.087	-0.057	13.227	-0.015	-0.015	0.000	0.000	0.000	0.000
62	C	64	THR	0	-0.001	-0.012	15.363	-0.033	-0.033	0.000	0.000	0.000	0.000
63	C	65	ILE	0	-0.006	-0.011	14.048	-0.017	-0.017	0.000	0.000	0.000	0.000
64	C	66	GLY	0	0.033	-0.001	18.382	0.017	0.017	0.000	0.000	0.000	0.000
65	C	67	VAL	0	-0.043	-0.023	21.329	-0.003	-0.003	0.000	0.000	0.000	0.000
66	C	68	LEU	0	0.035	0.017	23.496	0.015	0.015	0.000	0.000	0.000	0.000
67	C	69	PRO	0	-0.026	0.020	27.038	-0.004	-0.004	0.000	0.000	0.000	0.000
68	C	70	GLY	0	0.065	-0.005	29.871	0.000	0.000	0.000	0.000	0.000	0.000
69	C	71	PRO	0	-0.070	-0.029	31.655	0.000	0.000	0.000	0.000	0.000	0.000
70	C	72	ASP	-1	-0.796	-0.881	33.882	-0.077	-0.077	0.000	0.000	0.000	0.000
71	C	73	THR	0	-0.059	-0.030	35.867	0.001	0.001	0.000	0.000	0.000	0.000
72	C	74	SER	0	0.003	0.006	35.182	-0.003	-0.003	0.000	0.000	0.000	0.000
73	C	75	GLU	-1	-0.857	-0.908	29.328	-0.110	-0.110	0.000	0.000	0.000	0.000
74	C	76	ILE	0	-0.042	-0.033	26.421	0.004	0.004	0.000	0.000	0.000	0.000
75	C	77	SER	0	0.038	-0.017	26.874	0.004	0.004	0.000	0.000	0.000	0.000
76	C	78	ASP	-1	-0.920	-0.939	26.157	-0.106	-0.106	0.000	0.000	0.000	0.000
77	C	79	ALA	0	-0.043	-0.030	24.129	-0.009	-0.009	0.000	0.000	0.000	0.000
78	C	80	VAL	0	-0.018	0.002	21.788	-0.014	-0.014	0.000	0.000	0.000	0.000
79	C	81	ASP	-1	-0.825	-0.897	17.938	-0.215	-0.215	0.000	0.000	0.000	0.000
80	C	82	ILE	0	-0.022	-0.024	14.981	-0.007	-0.007	0.000	0.000	0.000	0.000
81	C	83	PRO	0	0.019	0.004	19.207	-0.001	-0.001	0.000	0.000	0.000	0.000
82	C	84	ILE	0	-0.031	-0.010	18.351	-0.009	-0.009	0.000	0.000	0.000	0.000
83	C	85	VAL	0	0.003	0.006	22.259	0.012	0.012	0.000	0.000	0.000	0.000
84	C	86	THR	0	-0.037	-0.030	25.641	-0.007	-0.007	0.000	0.000	0.000	0.000
85	C	87	GLY	0	0.033	0.010	26.922	0.005	0.005	0.000	0.000	0.000	0.000
86	C	88	LEU	0	-0.086	-0.028	28.161	0.008	0.008	0.000	0.000	0.000	0.000
87	C	89	GLY	0	0.044	0.017	31.608	0.007	0.007	0.000	0.000	0.000	0.000
88	C	90	SER	0	-0.023	-0.002	32.794	-0.003	-0.003	0.000	0.000	0.000	0.000
89	C	91	ALA	0	-0.001	-0.012	31.924	0.004	0.004	0.000	0.000	0.000	0.000
90	C	92	ARG	1	0.804	0.893	28.304	0.095	0.095	0.000	0.000	0.000	0.000
91	C	93	ASP	-1	-0.738	-0.860	25.005	-0.131	-0.131	0.000	0.000	0.000	0.000
92	C	94	ASN	0	-0.047	-0.040	24.435	0.004	0.004	0.000	0.000	0.000	0.000
93	C	95	ILE	0	0.044	0.029	19.358	-0.005	-0.005	0.000	0.000	0.000	0.000
94	C	96	ASN	0	0.026	0.025	19.627	-0.033	-0.033	0.000	0.000	0.000	0.000
95	C	97	ALA	0	0.074	0.029	19.379	-0.015	-0.015	0.000	0.000	0.000	0.000
96	C	98	LEU	0	0.009	-0.008	19.259	-0.003	-0.003	0.000	0.000	0.000	0.000
97	C	99	SER	0	-0.074	-0.053	15.860	-0.019	-0.019	0.000	0.000	0.000	0.000
98	C	100	SER	0	-0.061	-0.001	14.260	-0.064	-0.064	0.000	0.000	0.000	0.000
99	C	101	ASN	0	-0.029	-0.022	10.869	-0.023	-0.023	0.000	0.000	0.000	0.000
100	C	102	VAL	0	0.014	0.006	14.243	0.040	0.040	0.000	0.000	0.000	0.000
101	C	103	LEU	0	0.012	0.022	17.333	-0.020	-0.020	0.000	0.000	0.000	0.000
102	C	104	VAL	0	0.011	0.004	20.651	0.016	0.016	0.000	0.000	0.000	0.000
103	C	105	ALA	0	-0.020	-0.005	23.136	-0.007	-0.007	0.000	0.000	0.000	0.000
104	C	106	VAL	0	0.031	0.011	26.080	0.007	0.007	0.000	0.000	0.000	0.000
105	C	107	GLY	0	0.041	0.027	28.803	-0.001	-0.001	0.000	0.000	0.000	0.000
106	C	108	MET	0	-0.064	-0.052	31.111	-0.003	-0.003	0.000	0.000	0.000	0.000
107	C	109	GLY	0	0.084	0.043	33.647	0.003	0.003	0.000	0.000	0.000	0.000
108	C	110	PRO	0	0.029	0.005	34.317	-0.003	-0.003	0.000	0.000	0.000	0.000
109	C	111	GLY	0	0.026	0.014	32.748	-0.002	-0.002	0.000	0.000	0.000	0.000
110	C	112	THR	0	0.041	0.021	28.960	-0.003	-0.003	0.000	0.000	0.000	0.000
111	C	113	ALA	0	0.054	0.017	29.747	-0.003	-0.003	0.000	0.000	0.000	0.000
112	C	114	ALA	0	-0.033	-0.010	31.183	-0.001	-0.001	0.000	0.000	0.000	0.000
113	C	115	GLU	-1	-0.881	-0.964	26.312	-0.106	-0.106	0.000	0.000	0.000	0.000
114	C	116	VAL	0	0.052	0.027	26.166	-0.007	-0.007	0.000	0.000	0.000	0.000
115	C	117	ALA	0	0.011	0.013	27.063	0.000	0.000	0.000	0.000	0.000	0.000
116	C	118	LEU	0	-0.062	-0.037	26.371	0.002	0.002	0.000	0.000	0.000	0.000
117	C	119	ALA	0	0.017	0.016	22.662	-0.005	-0.005	0.000	0.000	0.000	0.000
118	C	120	LEU	0	0.041	0.026	23.571	0.000	0.000	0.000	0.000	0.000	0.000
119	C	121	LYS	1	0.913	0.963	26.005	0.069	0.069	0.000	0.000	0.000	0.000
120	C	122	ALA	0	-0.084	-0.035	21.862	0.003	0.003	0.000	0.000	0.000	0.000
121	C	123	LYS	1	0.906	0.946	21.785	0.044	0.044	0.000	0.000	0.000	0.000
122	C	124	LYS	1	0.855	0.936	16.040	0.214	0.214	0.000	0.000	0.000	0.000
123	C	125	PRO	0	0.015	0.004	18.833	0.007	0.007	0.000	0.000	0.000	0.000
124	C	126	VAL	0	-0.036	-0.016	21.048	-0.016	-0.016	0.000	0.000	0.000	0.000
125	C	127	VAL	0	-0.003	-0.004	21.791	0.011	0.011	0.000	0.000	0.000	0.000
126	C	128	LEU	0	-0.044	-0.022	24.438	-0.008	-0.008	0.000	0.000	0.000	0.000
127	C	129	LEU	0	0.050	0.022	27.061	0.005	0.005	0.000	0.000	0.000	0.000
128	C	130	GLY	0	0.051	0.019	29.152	-0.004	-0.004	0.000	0.000	0.000	0.000
129	C	131	THR	0	-0.072	-0.026	30.724	-0.001	-0.001	0.000	0.000	0.000	0.000
130	C	132	GLN	0	0.077	0.038	33.601	0.002	0.002	0.000	0.000	0.000	0.000
131	C	133	PRO	0	0.068	0.015	36.240	-0.002	-0.002	0.000	0.000	0.000	0.000
132	C	134	GLU	-1	-0.921	-0.949	37.742	-0.031	-0.031	0.000	0.000	0.000	0.000
133	C	135	ALA	0	0.009	0.006	34.016	-0.001	-0.001	0.000	0.000	0.000	0.000
134	C	136	GLU	-1	-0.902	-0.951	32.718	-0.033	-0.033	0.000	0.000	0.000	0.000
135	C	137	LYS	1	0.942	0.942	33.762	0.020	0.020	0.000	0.000	0.000	0.000
136	C	138	PHE	0	0.014	0.031	34.529	0.001	0.001	0.000	0.000	0.000	0.000
137	C	139	PHE	0	0.040	0.034	30.399	-0.001	-0.001	0.000	0.000	0.000	0.000
138	C	140	THR	0	-0.027	-0.014	31.512	0.000	0.000	0.000	0.000	0.000	0.000
139	C	141	SER	0	-0.116	-0.100	32.622	0.002	0.002	0.000	0.000	0.000	0.000
140	C	142	LEU	0	-0.066	-0.019	31.796	0.000	0.000	0.000	0.000	0.000	0.000
141	C	143	ASP	-1	-0.863	-0.948	27.571	-0.036	-0.036	0.000	0.000	0.000	0.000
142	C	144	ALA	0	0.014	0.000	28.875	-0.002	-0.002	0.000	0.000	0.000	0.000
143	C	145	GLY	0	-0.046	-0.003	27.222	0.002	0.002	0.000	0.000	0.000	0.000
144	C	146	LEU	0	-0.075	-0.029	22.324	-0.001	-0.001	0.000	0.000	0.000	0.000
145	C	147	VAL	0	-0.016	0.002	24.419	-0.009	-0.009	0.000	0.000	0.000	0.000
146	C	148	HIS	0	-0.010	-0.002	22.729	0.011	0.011	0.000	0.000	0.000	0.000
147	C	149	VAL	0	0.027	0.016	26.614	-0.007	-0.007	0.000	0.000	0.000	0.000
148	C	150	ALA	0	-0.045	-0.011	26.440	0.005	0.005	0.000	0.000	0.000	0.000
149	C	151	ALA	0	0.016	0.003	28.540	-0.002	-0.002	0.000	0.000	0.000	0.000
150	C	152	ASP	-1	-0.838	-0.933	29.187	-0.025	-0.025	0.000	0.000	0.000	0.000
151	C	153	VAL	0	0.036	0.016	24.469	-0.002	-0.002	0.000	0.000	0.000	0.000
152	C	154	ALA	0	0.014	0.013	24.779	-0.004	-0.004	0.000	0.000	0.000	0.000
153	C	155	GLY	0	0.029	0.006	24.421	0.002	0.002	0.000	0.000	0.000	0.000
154	C	156	ALA	0	0.001	-0.004	24.102	0.001	0.001	0.000	0.000	0.000	0.000
155	C	157	ILE	0	-0.004	-0.005	19.188	-0.007	-0.007	0.000	0.000	0.000	0.000
156	C	158	ALA	0	-0.071	-0.027	19.786	0.003	0.003	0.000	0.000	0.000	0.000
157	C	159	ALA	0	0.052	0.020	20.623	0.005	0.005	0.000	0.000	0.000	0.000
158	C	160	VAL	0	0.009	0.005	16.221	-0.001	-0.001	0.000	0.000	0.000	0.000
159	C	161	LYS	1	0.937	0.967	15.854	-0.015	-0.015	0.000	0.000	0.000	0.000
160	C	162	GLN	0	-0.033	-0.020	16.092	0.011	0.011	0.000	0.000	0.000	0.000
161	C	163	LEU	0	-0.046	-0.012	17.301	0.011	0.011	0.000	0.000	0.000	0.000
162	C	164	LEU	0	-0.008	0.000	11.766	-0.008	-0.008	0.000	0.000	0.000	0.000
163	C	165	ALA	0	-0.039	-0.010	12.338	0.022	0.022	0.000	0.000	0.000	0.000
164	C	166	LYS	1	0.848	0.929	14.127	0.020	0.020	0.000	0.000	0.000	0.000
165	C	167	NME	0	0.031	0.026	14.109	-0.016	-0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:3:ACE )