FMO DATABASE

FMODB ID: 63QMZ

Calculation Name: 2I15-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2I15

Chain ID: A

ChEMBL ID:

UniProt ID: P75364

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:

Apendix: None

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
Remarks	Structural optimization was performed under the unconstrained condition of hydrogen and heavy atoms fixed using MOE with Auto-FMO protocol as OptH.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	125
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-921493.461971
FMO2-HF: Nuclear repulsion	871095.929584
FMO2-HF: Total energy	-50397.532387
FMO2-MP2: Total energy	-50544.077041

3D Structure Molmil

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:0:ACE )

Summations of interaction energy for fragment #1(A:0: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.
2.04	2.853	-0.006	-0.44	-0.367	0

Interaction energy analysis for fragmet #1(A:0:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / 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].
3	A	2	LYS	1	0.947	0.973	3.849	1.766	2.579	-0.006	-0.440	-0.367
4	A	3	PRO	0	0.076	0.018	7.349	-0.006	-0.006	0.000	0.000	0.000
5	A	4	GLN	0	0.069	0.027	9.605	0.032	0.032	0.000	0.000	0.000
6	A	5	LEU	0	0.011	0.009	9.149	0.020	0.020	0.000	0.000	0.000
7	A	6	LEU	0	0.000	0.008	9.561	0.025	0.025	0.000	0.000	0.000
8	A	7	ALA	0	0.004	0.006	10.917	0.080	0.080	0.000	0.000	0.000
9	A	8	LEU	0	0.039	0.025	14.434	0.038	0.038	0.000	0.000	0.000
10	A	9	LYS	1	0.954	0.982	11.381	0.561	0.561	0.000	0.000	0.000
11	A	10	GLN	0	-0.046	-0.039	13.675	0.024	0.024	0.000	0.000	0.000
12	A	11	PHE	0	0.027	0.014	16.174	0.035	0.035	0.000	0.000	0.000
13	A	12	VAL	0	0.064	0.041	18.546	0.023	0.023	0.000	0.000	0.000
14	A	13	GLN	0	-0.042	-0.014	15.685	-0.017	-0.017	0.000	0.000	0.000
15	A	14	THR	0	0.012	-0.006	19.507	0.023	0.023	0.000	0.000	0.000
16	A	15	GLU	-1	-0.926	-0.985	21.759	-0.121	-0.121	0.000	0.000	0.000
17	A	16	PHE	0	-0.055	-0.029	22.882	0.016	0.016	0.000	0.000	0.000
18	A	17	GLU	-1	-0.935	-0.969	21.162	-0.173	-0.173	0.000	0.000	0.000
19	A	18	LYS	1	0.791	0.931	25.441	0.133	0.133	0.000	0.000	0.000
20	A	19	VAL	0	-0.016	0.002	27.978	0.009	0.009	0.000	0.000	0.000
21	A	20	ASP	-1	-0.851	-0.908	30.107	-0.076	-0.076	0.000	0.000	0.000
22	A	21	PHE	0	0.043	0.009	28.007	-0.002	-0.002	0.000	0.000	0.000
23	A	22	GLU	-1	-0.778	-0.890	30.908	-0.078	-0.078	0.000	0.000	0.000
24	A	23	THR	0	-0.032	-0.021	34.068	0.003	0.003	0.000	0.000	0.000
25	A	24	PHE	0	-0.018	-0.015	26.586	0.000	0.000	0.000	0.000	0.000
26	A	25	ARG	1	0.818	0.894	30.920	0.082	0.082	0.000	0.000	0.000
27	A	26	GLN	0	-0.044	-0.024	31.855	0.001	0.001	0.000	0.000	0.000
28	A	27	ASN	0	0.033	0.023	33.191	0.006	0.006	0.000	0.000	0.000
29	A	28	PHE	0	0.031	0.037	26.900	-0.001	-0.001	0.000	0.000	0.000
30	A	29	ASN	0	0.006	-0.019	31.480	-0.004	-0.004	0.000	0.000	0.000
31	A	30	ARG	1	0.926	0.972	33.618	0.069	0.069	0.000	0.000	0.000
32	A	31	CYS	0	-0.023	-0.024	32.203	0.002	0.002	0.000	0.000	0.000
33	A	32	LEU	0	0.006	0.006	30.092	0.001	0.001	0.000	0.000	0.000
34	A	33	GLU	-1	-1.005	-1.001	32.918	-0.059	-0.059	0.000	0.000	0.000
35	A	34	ARG	1	0.824	0.910	36.235	0.072	0.072	0.000	0.000	0.000
36	A	35	GLU	-1	-0.734	-0.853	31.555	-0.088	-0.088	0.000	0.000	0.000
37	A	36	GLN	0	-0.136	-0.076	31.579	-0.003	-0.003	0.000	0.000	0.000
38	A	37	SER	0	0.011	0.013	35.745	0.004	0.004	0.000	0.000	0.000
39	A	38	THR	0	-0.105	-0.053	37.470	0.003	0.003	0.000	0.000	0.000
40	A	39	LEU	0	0.024	-0.010	39.933	0.003	0.003	0.000	0.000	0.000
41	A	40	LEU	0	-0.050	-0.003	42.719	0.002	0.002	0.000	0.000	0.000
42	A	41	ILE	0	0.089	0.027	37.275	0.000	0.000	0.000	0.000	0.000
43	A	42	TYR	0	-0.052	-0.037	39.722	-0.001	-0.001	0.000	0.000	0.000
44	A	43	GLU	-1	-0.963	-0.977	42.024	-0.046	-0.046	0.000	0.000	0.000
45	A	44	ASP	-1	-0.972	-0.987	37.306	-0.068	-0.068	0.000	0.000	0.000
46	A	45	ASP	-1	-1.036	-1.003	34.564	-0.085	-0.085	0.000	0.000	0.000
47	A	46	ASP	-1	-0.707	-0.852	33.884	-0.078	-0.078	0.000	0.000	0.000
48	A	47	TYR	0	-0.217	-0.135	32.740	0.004	0.004	0.000	0.000	0.000
49	A	48	ASP	-1	-0.934	-0.926	29.294	-0.106	-0.106	0.000	0.000	0.000
50	A	49	ASP	-1	-0.832	-0.943	27.833	-0.103	-0.103	0.000	0.000	0.000
51	A	50	GLN	0	-0.004	-0.004	25.660	0.002	0.002	0.000	0.000	0.000
52	A	51	SER	0	0.069	0.006	27.549	0.008	0.008	0.000	0.000	0.000
53	A	52	PHE	0	-0.084	-0.046	28.591	0.009	0.009	0.000	0.000	0.000
54	A	53	PHE	0	0.016	0.002	30.114	0.007	0.007	0.000	0.000	0.000
55	A	54	LEU	0	0.088	0.072	31.740	0.007	0.007	0.000	0.000	0.000
56	A	55	LYS	1	0.871	0.940	32.500	0.072	0.072	0.000	0.000	0.000
57	A	56	PRO	0	-0.130	-0.077	33.988	0.005	0.005	0.000	0.000	0.000
58	A	57	MET	0	0.148	0.079	36.126	0.005	0.005	0.000	0.000	0.000
59	A	58	LEU	0	-0.031	0.008	37.699	0.004	0.004	0.000	0.000	0.000
60	A	59	SER	0	-0.048	-0.039	39.630	0.004	0.004	0.000	0.000	0.000
61	A	60	ASP	-1	-0.951	-0.969	39.710	-0.046	-0.046	0.000	0.000	0.000
62	A	61	ALA	0	0.045	0.006	41.644	0.003	0.003	0.000	0.000	0.000
63	A	62	PHE	0	-0.011	0.001	43.361	0.002	0.002	0.000	0.000	0.000
64	A	63	PHE	0	-0.077	-0.040	45.501	0.003	0.003	0.000	0.000	0.000
65	A	64	ILE	0	0.048	0.024	44.571	0.002	0.002	0.000	0.000	0.000
66	A	65	SER	0	-0.012	0.010	47.432	0.002	0.002	0.000	0.000	0.000
67	A	66	SER	0	-0.017	-0.042	49.155	0.002	0.002	0.000	0.000	0.000
68	A	67	GLU	-1	-1.022	-1.009	50.988	-0.027	-0.027	0.000	0.000	0.000
69	A	68	VAL	0	0.023	0.007	50.873	0.001	0.001	0.000	0.000	0.000
70	A	69	VAL	0	-0.008	0.007	52.916	0.001	0.001	0.000	0.000	0.000
71	A	70	LYS	1	0.845	0.953	55.036	0.028	0.028	0.000	0.000	0.000
72	A	71	GLN	0	0.011	0.009	57.578	0.000	0.000	0.000	0.000	0.000
73	A	72	LEU	0	-0.044	-0.026	60.177	0.001	0.001	0.000	0.000	0.000
74	A	73	ASP	-1	-0.908	-0.967	61.573	-0.023	-0.023	0.000	0.000	0.000
75	A	74	LEU	0	-0.015	-0.023	63.466	0.000	0.000	0.000	0.000	0.000
76	A	75	NME	0	-0.073	-0.020	66.329	0.000	0.000	0.000	0.000	0.000
77	A	81	ACE	0	-0.003	-0.018	70.590	0.000	0.000	0.000	0.000	0.000
78	A	82	PRO	0	-0.003	0.002	67.240	0.000	0.000	0.000	0.000	0.000
79	A	83	LYS	1	0.943	0.966	66.716	0.018	0.018	0.000	0.000	0.000
80	A	84	GLY	0	0.147	0.086	64.028	0.000	0.000	0.000	0.000	0.000
81	A	85	ASP	-1	-0.940	-0.916	64.643	-0.022	-0.022	0.000	0.000	0.000
82	A	86	VAL	0	0.070	0.020	61.384	-0.001	-0.001	0.000	0.000	0.000
83	A	87	LYS	1	0.883	0.952	60.870	0.021	0.021	0.000	0.000	0.000
84	A	88	SER	0	0.028	-0.024	60.263	-0.001	-0.001	0.000	0.000	0.000
85	A	89	CYS	0	0.011	0.017	58.281	-0.001	-0.001	0.000	0.000	0.000
86	A	90	CYS	0	-0.046	-0.032	56.212	-0.001	-0.001	0.000	0.000	0.000
87	A	91	GLN	0	-0.032	-0.008	55.657	0.000	0.000	0.000	0.000	0.000
88	A	92	SER	0	0.052	0.018	55.042	-0.001	-0.001	0.000	0.000	0.000
89	A	93	PHE	0	-0.027	0.007	48.600	-0.001	-0.001	0.000	0.000	0.000
90	A	94	TYR	0	-0.027	-0.030	50.744	-0.002	-0.002	0.000	0.000	0.000
91	A	95	GLU	-1	-0.947	-0.991	51.030	-0.031	-0.031	0.000	0.000	0.000
92	A	96	ALA	0	0.029	0.036	48.544	-0.001	-0.001	0.000	0.000	0.000
93	A	97	LEU	0	-0.010	0.004	45.475	-0.002	-0.002	0.000	0.000	0.000
94	A	98	THR	0	0.034	0.017	46.827	-0.001	-0.001	0.000	0.000	0.000
95	A	99	LEU	0	0.053	0.018	41.813	0.001	0.001	0.000	0.000	0.000
96	A	100	PHE	0	0.052	0.027	40.360	0.000	0.000	0.000	0.000	0.000
97	A	101	ILE	0	-0.029	-0.041	43.600	0.000	0.000	0.000	0.000	0.000
98	A	102	SER	0	0.039	0.020	45.396	0.002	0.002	0.000	0.000	0.000
99	A	103	ALA	0	0.088	0.071	40.204	0.000	0.000	0.000	0.000	0.000
100	A	104	LEU	0	-0.033	0.026	41.732	0.000	0.000	0.000	0.000	0.000
101	A	105	ALA	0	-0.027	-0.013	43.060	0.001	0.001	0.000	0.000	0.000
102	A	106	ILE	0	0.009	-0.003	40.607	0.001	0.001	0.000	0.000	0.000
103	A	107	THR	0	-0.043	-0.048	37.983	-0.001	-0.001	0.000	0.000	0.000
104	A	108	LYS	1	0.823	0.923	40.502	0.036	0.036	0.000	0.000	0.000
105	A	109	GLY	0	0.001	0.007	42.933	0.002	0.002	0.000	0.000	0.000
106	A	110	VAL	0	-0.087	-0.047	44.302	0.003	0.003	0.000	0.000	0.000
107	A	111	ASP	-1	-0.922	-0.966	47.369	-0.032	-0.032	0.000	0.000	0.000
108	A	112	VAL	0	0.070	0.028	46.628	0.001	0.001	0.000	0.000	0.000
109	A	113	GLY	0	0.063	0.030	49.350	0.001	0.001	0.000	0.000	0.000
110	A	114	ARG	1	0.941	0.969	52.774	0.027	0.027	0.000	0.000	0.000
111	A	115	TYR	0	-0.027	-0.009	46.764	0.001	0.001	0.000	0.000	0.000
112	A	116	HIS	0	0.030	0.007	48.775	0.002	0.002	0.000	0.000	0.000
113	A	117	GLN	0	0.000	-0.020	52.811	0.001	0.001	0.000	0.000	0.000
114	A	118	GLN	0	-0.095	-0.055	53.068	0.000	0.000	0.000	0.000	0.000
115	A	119	LEU	0	-0.042	-0.004	51.129	0.001	0.001	0.000	0.000	0.000
116	A	120	GLY	0	0.081	0.016	54.532	0.001	0.001	0.000	0.000	0.000
117	A	121	LYS	1	0.937	0.988	57.619	0.022	0.022	0.000	0.000	0.000
118	A	122	ARG	1	0.854	0.936	52.721	0.027	0.027	0.000	0.000	0.000
119	A	123	PHE	0	0.006	0.000	53.748	0.001	0.001	0.000	0.000	0.000
120	A	124	GLY	0	-0.034	-0.035	58.610	0.000	0.000	0.000	0.000	0.000
121	A	125	VAL	0	-0.011	-0.010	55.776	0.000	0.000	0.000	0.000	0.000
122	A	126	LEU	0	-0.048	-0.016	59.053	0.001	0.001	0.000	0.000	0.000
123	A	127	THR	0	-0.040	-0.040	55.157	-0.001	-0.001	0.000	0.000	0.000
124	A	128	VAL	0	0.011	0.000	52.168	0.001	0.001	0.000	0.000	0.000
125	A	129	TYR	-1	-0.848	-0.869	49.932	-0.027	-0.027	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE )