FMO DATABASE

FMODB ID: 493LN

Calculation Name: 2Z5C-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Z5C

Chain ID: B

ChEMBL ID:

UniProt ID: Q07951

Base Structure: X-ray

Registration Date: 2023-06-21

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	111
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-933068.331739
FMO2-HF: Nuclear repulsion	887979.836415
FMO2-HF: Total energy	-45088.495324
FMO2-MP2: Total energy	-45219.109986

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(B:2:ILE)

Summations of interaction energy for fragment #1(B:2:ILE)

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.
-9.383	-1.23	2.449	-3.814	-6.79	-0.023

Interaction energy analysis for fragmet #1(B:2:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.018

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	B	4	TYR	0	-0.008	0.008	2.737	-4.705	-0.566	1.687	-2.145	-3.681	-0.013
4	B	5	GLU	-1	-0.882	-0.939	5.685	0.306	0.306	0.000	0.000	0.000	0.000
5	B	6	PHE	0	0.034	0.019	9.492	-0.001	-0.001	0.000	0.000	0.000	0.000
6	B	7	GLN	0	-0.007	0.011	12.869	0.038	0.038	0.000	0.000	0.000	0.000
7	B	8	THR	0	0.003	0.003	16.508	0.001	0.001	0.000	0.000	0.000	0.000
8	B	9	HIS	0	0.007	0.005	19.743	0.004	0.004	0.000	0.000	0.000	0.000
9	B	25	LYS	1	0.912	0.946	26.915	0.012	0.012	0.000	0.000	0.000	0.000
10	B	26	GLU	-1	-0.920	-0.970	20.864	0.022	0.022	0.000	0.000	0.000	0.000
11	B	27	LEU	0	-0.007	0.000	18.797	0.005	0.005	0.000	0.000	0.000	0.000
12	B	28	TYR	0	-0.049	-0.058	12.431	-0.015	-0.015	0.000	0.000	0.000	0.000
13	B	29	VAL	0	-0.004	-0.006	12.200	-0.013	-0.013	0.000	0.000	0.000	0.000
14	B	30	GLN	0	0.061	0.022	6.906	-0.105	-0.105	0.000	0.000	0.000	0.000
15	B	31	ALA	0	-0.014	-0.004	7.246	0.053	0.053	0.000	0.000	0.000	0.000
16	B	32	THR	0	0.011	0.006	3.512	-0.165	0.240	0.012	-0.133	-0.285	0.000
17	B	33	HIS	0	-0.046	-0.028	2.418	-0.833	0.955	0.622	-0.620	-1.790	-0.001
18	B	34	PHE	0	-0.009	0.003	2.954	-3.093	-1.272	0.128	-0.916	-1.034	-0.009
19	B	35	ASN	0	-0.009	-0.017	5.585	-0.109	-0.109	0.000	0.000	0.000	0.000
20	B	36	ASN	0	-0.018	-0.011	7.716	-0.019	-0.019	0.000	0.000	0.000	0.000
21	B	37	THR	0	-0.021	-0.018	8.858	0.126	0.126	0.000	0.000	0.000	0.000
22	B	38	ILE	0	0.023	0.021	6.864	-0.250	-0.250	0.000	0.000	0.000	0.000
23	B	39	LEU	0	-0.007	-0.011	7.755	0.238	0.238	0.000	0.000	0.000	0.000
24	B	40	LEU	0	-0.026	-0.012	8.558	-0.049	-0.049	0.000	0.000	0.000	0.000
25	B	41	GLN	0	0.022	0.004	10.539	0.087	0.087	0.000	0.000	0.000	0.000
26	B	42	ILE	0	-0.014	-0.027	13.486	-0.044	-0.044	0.000	0.000	0.000	0.000
27	B	43	ARG	1	0.866	0.919	15.082	-0.142	-0.142	0.000	0.000	0.000	0.000
28	B	44	LEU	0	-0.010	-0.012	18.827	-0.019	-0.019	0.000	0.000	0.000	0.000
29	B	45	ASN	0	0.036	0.024	22.401	0.004	0.004	0.000	0.000	0.000	0.000
30	B	46	GLY	0	0.039	0.028	20.157	0.012	0.012	0.000	0.000	0.000	0.000
31	B	47	GLU	-1	-0.887	-0.913	20.486	0.052	0.052	0.000	0.000	0.000	0.000
32	B	48	MET	0	-0.020	-0.025	15.159	-0.029	-0.029	0.000	0.000	0.000	0.000
33	B	49	ASP	-1	-0.896	-0.912	20.246	0.014	0.014	0.000	0.000	0.000	0.000
34	B	50	SER	0	0.026	0.017	21.055	0.001	0.001	0.000	0.000	0.000	0.000
35	B	51	THR	0	-0.047	-0.026	16.552	0.000	0.000	0.000	0.000	0.000	0.000
36	B	52	TYR	0	0.010	0.013	18.252	0.009	0.009	0.000	0.000	0.000	0.000
37	B	53	GLU	-1	-0.834	-0.901	16.563	-0.156	-0.156	0.000	0.000	0.000	0.000
38	B	54	VAL	0	-0.001	-0.007	16.730	0.022	0.022	0.000	0.000	0.000	0.000
39	B	55	SER	0	0.009	0.017	17.178	-0.040	-0.040	0.000	0.000	0.000	0.000
40	B	56	SER	0	0.014	0.001	17.932	0.026	0.026	0.000	0.000	0.000	0.000
41	B	57	LYS	1	0.878	0.914	19.903	0.151	0.151	0.000	0.000	0.000	0.000
42	B	58	GLY	0	-0.031	-0.008	19.872	0.014	0.014	0.000	0.000	0.000	0.000
43	B	59	LEU	0	0.040	-0.005	20.508	-0.019	-0.019	0.000	0.000	0.000	0.000
44	B	60	ASN	0	-0.012	0.007	23.254	-0.008	-0.008	0.000	0.000	0.000	0.000
45	B	61	HIS	0	0.141	0.055	24.201	-0.005	-0.005	0.000	0.000	0.000	0.000
46	B	62	LEU	0	-0.147	-0.049	19.787	-0.020	-0.020	0.000	0.000	0.000	0.000
47	B	63	SER	0	0.045	0.033	22.108	-0.017	-0.017	0.000	0.000	0.000	0.000
48	B	64	ASP	-1	-0.927	-0.951	24.927	-0.153	-0.153	0.000	0.000	0.000	0.000
49	B	95	TYR	0	-0.127	-0.111	17.713	-0.016	-0.016	0.000	0.000	0.000	0.000
50	B	96	GLN	0	0.059	0.023	21.792	0.020	0.020	0.000	0.000	0.000	0.000
51	B	97	VAL	0	-0.020	0.006	21.507	-0.004	-0.004	0.000	0.000	0.000	0.000
52	B	98	VAL	0	0.004	0.011	21.349	0.019	0.019	0.000	0.000	0.000	0.000
53	B	99	THR	0	-0.006	-0.015	21.432	-0.008	-0.008	0.000	0.000	0.000	0.000
54	B	100	LYS	1	0.793	0.899	18.398	0.097	0.097	0.000	0.000	0.000	0.000
55	B	101	LEU	0	0.013	-0.001	21.846	0.015	0.015	0.000	0.000	0.000	0.000
56	B	102	GLY	0	0.069	0.037	22.869	-0.006	-0.006	0.000	0.000	0.000	0.000
57	B	103	ASP	-1	-0.837	-0.916	25.618	-0.037	-0.037	0.000	0.000	0.000	0.000
58	B	104	SER	0	-0.038	-0.032	27.207	-0.007	-0.007	0.000	0.000	0.000	0.000
59	B	105	ALA	0	-0.045	-0.021	28.181	-0.006	-0.006	0.000	0.000	0.000	0.000
60	B	106	ASP	-1	-0.821	-0.904	28.545	-0.069	-0.069	0.000	0.000	0.000	0.000
61	B	107	PRO	0	-0.018	-0.016	28.996	-0.009	-0.009	0.000	0.000	0.000	0.000
62	B	108	LYS	1	0.860	0.920	28.111	0.058	0.058	0.000	0.000	0.000	0.000
63	B	109	VAL	0	0.030	0.017	23.512	-0.015	-0.015	0.000	0.000	0.000	0.000
64	B	110	PRO	0	-0.006	-0.011	24.024	-0.018	-0.018	0.000	0.000	0.000	0.000
65	B	111	VAL	0	0.018	0.022	24.241	-0.016	-0.016	0.000	0.000	0.000	0.000
66	B	112	VAL	0	0.029	0.005	20.818	-0.021	-0.021	0.000	0.000	0.000	0.000
67	B	113	CYS	0	-0.065	-0.016	19.527	-0.026	-0.026	0.000	0.000	0.000	0.000
68	B	114	VAL	0	0.039	0.017	19.174	-0.037	-0.037	0.000	0.000	0.000	0.000
69	B	115	GLN	0	-0.021	-0.008	20.550	-0.019	-0.019	0.000	0.000	0.000	0.000
70	B	116	ILE	0	-0.006	0.002	15.125	-0.031	-0.031	0.000	0.000	0.000	0.000
71	B	117	ALA	0	-0.010	-0.016	15.845	-0.064	-0.064	0.000	0.000	0.000	0.000
72	B	118	GLU	-1	-0.765	-0.837	16.455	-0.330	-0.330	0.000	0.000	0.000	0.000
73	B	119	LEU	0	-0.052	-0.020	14.840	-0.018	-0.018	0.000	0.000	0.000	0.000
74	B	120	TYR	0	0.018	0.014	8.856	-0.112	-0.112	0.000	0.000	0.000	0.000
75	B	121	ARG	1	0.916	0.920	13.790	0.377	0.377	0.000	0.000	0.000	0.000
76	B	122	ARG	1	0.786	0.892	15.136	0.290	0.290	0.000	0.000	0.000	0.000
77	B	123	VAL	0	-0.030	-0.024	15.511	0.049	0.049	0.000	0.000	0.000	0.000
78	B	124	ILE	0	-0.045	-0.007	10.118	0.002	0.002	0.000	0.000	0.000	0.000
79	B	125	LEU	0	-0.026	0.001	9.012	-0.108	-0.108	0.000	0.000	0.000	0.000
80	B	126	PRO	0	0.010	0.023	9.036	0.116	0.116	0.000	0.000	0.000	0.000
81	B	138	GLN	0	0.090	0.053	15.328	0.003	0.003	0.000	0.000	0.000	0.000
82	B	139	PHE	0	-0.035	-0.030	12.101	-0.047	-0.047	0.000	0.000	0.000	0.000
83	B	140	SER	0	0.013	0.006	12.913	0.074	0.074	0.000	0.000	0.000	0.000
84	B	141	LEU	0	0.032	0.042	11.422	-0.111	-0.111	0.000	0.000	0.000	0.000
85	B	142	LEU	0	0.019	0.006	11.970	0.091	0.091	0.000	0.000	0.000	0.000
86	B	143	ILE	0	-0.010	-0.007	12.619	-0.043	-0.043	0.000	0.000	0.000	0.000
87	B	144	SER	0	0.016	-0.002	14.833	0.042	0.042	0.000	0.000	0.000	0.000
88	B	145	MET	0	-0.006	-0.019	16.347	-0.017	-0.017	0.000	0.000	0.000	0.000
89	B	146	SER	0	0.034	0.034	19.080	0.015	0.015	0.000	0.000	0.000	0.000
90	B	147	SER	0	-0.008	-0.024	22.381	-0.016	-0.016	0.000	0.000	0.000	0.000
91	B	148	LYS	1	0.836	0.885	25.065	-0.026	-0.026	0.000	0.000	0.000	0.000
92	B	149	ILE	0	-0.033	0.007	21.619	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	150	TRP	0	0.008	0.006	22.374	-0.007	-0.007	0.000	0.000	0.000	0.000
94	B	161	ASN	0	0.035	-0.001	29.781	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	162	ASP	-1	-0.830	-0.927	28.690	-0.074	-0.074	0.000	0.000	0.000	0.000
96	B	163	PHE	0	0.024	0.032	27.936	-0.006	-0.006	0.000	0.000	0.000	0.000
97	B	164	GLY	0	0.043	-0.005	26.890	-0.010	-0.010	0.000	0.000	0.000	0.000
98	B	165	LYS	1	0.814	0.911	24.982	0.067	0.067	0.000	0.000	0.000	0.000
99	B	166	LEU	0	0.062	0.033	22.095	-0.009	-0.009	0.000	0.000	0.000	0.000
100	B	167	VAL	0	0.018	0.012	21.924	-0.022	-0.022	0.000	0.000	0.000	0.000
101	B	168	PHE	0	0.002	0.007	21.606	-0.022	-0.022	0.000	0.000	0.000	0.000
102	B	169	VAL	0	0.047	0.027	18.160	-0.015	-0.015	0.000	0.000	0.000	0.000
103	B	170	LEU	0	0.016	0.002	17.352	-0.034	-0.034	0.000	0.000	0.000	0.000
104	B	171	LYS	1	0.784	0.879	16.879	0.170	0.170	0.000	0.000	0.000	0.000
105	B	172	CYS	0	-0.049	-0.023	16.380	-0.008	-0.008	0.000	0.000	0.000	0.000
106	B	173	ILE	0	0.012	0.011	12.049	-0.029	-0.029	0.000	0.000	0.000	0.000
107	B	174	LYS	1	0.944	0.956	11.805	0.297	0.297	0.000	0.000	0.000	0.000
108	B	175	ASP	-1	-0.838	-0.880	12.959	-0.279	-0.279	0.000	0.000	0.000	0.000
109	B	176	MET	0	-0.039	0.011	8.946	0.074	0.074	0.000	0.000	0.000	0.000
110	B	177	TYR	0	-0.081	-0.053	8.041	-0.150	-0.150	0.000	0.000	0.000	0.000
111	B	178	ALA	0	0.036	0.038	6.556	-0.542	-0.542	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:ILE)