FMO DATABASE

FMODB ID: K9323

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

Total energy (hartree)

FMO2-HF: Electronic energy	-931803.683467
FMO2-HF: Nuclear repulsion	886716.072521
FMO2-HF: Total energy	-45087.610946
FMO2-MP2: Total energy	-45218.280432

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.
-9.246	-1.265	3.04	-3.943	-7.078	-0.024

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 : -0.017 / q_NPA : -0.016

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	-0.003	0.001	2.687	-4.627	-0.883	2.360	-2.168	-3.936	-0.013
4	B	5	GLU	-1	-0.923	-0.984	5.717	0.269	0.269	0.000	0.000	0.000	0.000
5	B	6	PHE	0	0.061	0.033	9.528	-0.004	-0.004	0.000	0.000	0.000	0.000
6	B	7	GLN	0	0.021	0.021	12.890	0.039	0.039	0.000	0.000	0.000	0.000
7	B	8	THR	0	-0.014	0.001	16.537	-0.003	-0.003	0.000	0.000	0.000	0.000
8	B	9	HIS	0	-0.002	-0.004	19.761	0.004	0.004	0.000	0.000	0.000	0.000
9	B	25	LYS	1	0.901	0.939	26.916	0.013	0.013	0.000	0.000	0.000	0.000
10	B	26	GLU	-1	-0.936	-0.970	20.551	0.019	0.019	0.000	0.000	0.000	0.000
11	B	27	LEU	0	-0.043	-0.016	18.645	0.006	0.006	0.000	0.000	0.000	0.000
12	B	28	TYR	0	-0.003	-0.002	12.517	-0.012	-0.012	0.000	0.000	0.000	0.000
13	B	29	VAL	0	0.002	-0.003	12.312	-0.008	-0.008	0.000	0.000	0.000	0.000
14	B	30	GLN	0	0.052	0.016	6.773	-0.053	-0.053	0.000	0.000	0.000	0.000
15	B	31	ALA	0	-0.018	-0.009	7.284	0.027	0.027	0.000	0.000	0.000	0.000
16	B	32	THR	0	0.010	0.007	3.618	-0.197	0.180	0.009	-0.123	-0.263	0.000
17	B	33	HIS	0	-0.047	-0.029	2.518	-0.714	0.989	0.526	-0.556	-1.673	0.000
18	B	34	PHE	0	-0.009	0.005	2.954	-3.381	-1.318	0.146	-1.095	-1.114	-0.011
19	B	35	ASN	0	-0.006	-0.021	4.948	-0.140	-0.046	-0.001	-0.001	-0.092	0.000
20	B	36	ASN	0	-0.018	-0.014	7.014	-0.035	-0.035	0.000	0.000	0.000	0.000
21	B	37	THR	0	-0.011	-0.017	8.175	0.130	0.130	0.000	0.000	0.000	0.000
22	B	38	ILE	0	0.010	0.023	7.170	-0.248	-0.248	0.000	0.000	0.000	0.000
23	B	39	LEU	0	-0.007	0.002	7.725	0.234	0.234	0.000	0.000	0.000	0.000
24	B	40	LEU	0	-0.011	-0.003	8.557	-0.036	-0.036	0.000	0.000	0.000	0.000
25	B	41	GLN	0	0.000	-0.009	10.301	0.097	0.097	0.000	0.000	0.000	0.000
26	B	42	ILE	0	-0.008	-0.026	13.485	-0.043	-0.043	0.000	0.000	0.000	0.000
27	B	43	ARG	1	0.893	0.951	15.127	-0.148	-0.148	0.000	0.000	0.000	0.000
28	B	44	LEU	0	-0.002	-0.009	18.826	-0.019	-0.019	0.000	0.000	0.000	0.000
29	B	45	ASN	0	0.050	0.023	22.445	0.007	0.007	0.000	0.000	0.000	0.000
30	B	46	GLY	0	0.031	0.021	20.157	0.011	0.011	0.000	0.000	0.000	0.000
31	B	47	GLU	-1	-0.932	-0.966	20.484	0.055	0.055	0.000	0.000	0.000	0.000
32	B	48	MET	0	-0.015	-0.029	15.212	-0.024	-0.024	0.000	0.000	0.000	0.000
33	B	49	ASP	-1	-0.919	-0.951	20.244	0.018	0.018	0.000	0.000	0.000	0.000
34	B	50	SER	0	0.022	0.019	21.075	0.000	0.000	0.000	0.000	0.000	0.000
35	B	51	THR	0	-0.058	-0.037	16.468	0.001	0.001	0.000	0.000	0.000	0.000
36	B	52	TYR	0	0.010	0.009	18.242	0.009	0.009	0.000	0.000	0.000	0.000
37	B	53	GLU	-1	-0.924	-0.954	16.355	-0.159	-0.159	0.000	0.000	0.000	0.000
38	B	54	VAL	0	-0.004	-0.009	16.725	0.021	0.021	0.000	0.000	0.000	0.000
39	B	55	SER	0	0.023	0.021	16.975	-0.041	-0.041	0.000	0.000	0.000	0.000
40	B	56	SER	0	0.036	0.011	17.802	0.018	0.018	0.000	0.000	0.000	0.000
41	B	57	LYS	1	0.906	0.953	19.571	0.139	0.139	0.000	0.000	0.000	0.000
42	B	58	GLY	0	-0.019	0.000	19.692	0.014	0.014	0.000	0.000	0.000	0.000
43	B	59	LEU	0	0.009	-0.029	20.462	-0.020	-0.020	0.000	0.000	0.000	0.000
44	B	60	ASN	0	-0.006	0.000	23.241	-0.006	-0.006	0.000	0.000	0.000	0.000
45	B	61	HIS	0	0.131	0.054	24.007	-0.005	-0.005	0.000	0.000	0.000	0.000
46	B	62	LEU	0	-0.119	-0.039	20.919	-0.022	-0.022	0.000	0.000	0.000	0.000
47	B	63	SER	0	0.013	0.023	22.539	-0.009	-0.009	0.000	0.000	0.000	0.000
48	B	64	ASP	-1	-0.914	-0.954	25.310	-0.140	-0.140	0.000	0.000	0.000	0.000
49	B	95	TYR	0	-0.095	-0.067	18.375	-0.011	-0.011	0.000	0.000	0.000	0.000
50	B	96	GLN	0	0.024	-0.006	21.506	0.012	0.012	0.000	0.000	0.000	0.000
51	B	97	VAL	0	-0.007	0.011	21.413	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	98	VAL	0	-0.006	0.009	21.346	0.018	0.018	0.000	0.000	0.000	0.000
53	B	99	THR	0	-0.012	-0.022	21.431	-0.011	-0.011	0.000	0.000	0.000	0.000
54	B	100	LYS	1	0.876	0.954	18.602	0.069	0.069	0.000	0.000	0.000	0.000
55	B	101	LEU	0	0.022	0.004	21.909	0.015	0.015	0.000	0.000	0.000	0.000
56	B	102	GLY	0	0.060	0.034	22.868	-0.006	-0.006	0.000	0.000	0.000	0.000
57	B	103	ASP	-1	-0.834	-0.920	25.617	-0.035	-0.035	0.000	0.000	0.000	0.000
58	B	104	SER	0	-0.064	-0.047	27.210	-0.007	-0.007	0.000	0.000	0.000	0.000
59	B	105	ALA	0	-0.028	-0.011	28.180	-0.006	-0.006	0.000	0.000	0.000	0.000
60	B	106	ASP	-1	-0.832	-0.901	28.563	-0.066	-0.066	0.000	0.000	0.000	0.000
61	B	107	PRO	0	-0.023	-0.017	28.996	-0.008	-0.008	0.000	0.000	0.000	0.000
62	B	108	LYS	1	0.887	0.934	28.060	0.057	0.057	0.000	0.000	0.000	0.000
63	B	109	VAL	0	0.017	0.018	23.519	-0.014	-0.014	0.000	0.000	0.000	0.000
64	B	110	PRO	0	-0.012	-0.016	24.097	-0.018	-0.018	0.000	0.000	0.000	0.000
65	B	111	VAL	0	0.036	0.029	24.304	-0.015	-0.015	0.000	0.000	0.000	0.000
66	B	112	VAL	0	0.032	-0.001	20.841	-0.020	-0.020	0.000	0.000	0.000	0.000
67	B	113	CYS	0	-0.050	-0.010	19.591	-0.026	-0.026	0.000	0.000	0.000	0.000
68	B	114	VAL	0	0.035	0.018	19.233	-0.035	-0.035	0.000	0.000	0.000	0.000
69	B	115	GLN	0	-0.006	-0.003	20.594	-0.018	-0.018	0.000	0.000	0.000	0.000
70	B	116	ILE	0	-0.016	-0.005	15.138	-0.029	-0.029	0.000	0.000	0.000	0.000
71	B	117	ALA	0	-0.008	-0.013	15.885	-0.061	-0.061	0.000	0.000	0.000	0.000
72	B	118	GLU	-1	-0.829	-0.926	16.490	-0.320	-0.320	0.000	0.000	0.000	0.000
73	B	119	LEU	0	-0.082	-0.026	15.434	-0.017	-0.017	0.000	0.000	0.000	0.000
74	B	120	TYR	0	-0.002	-0.014	8.883	0.018	0.018	0.000	0.000	0.000	0.000
75	B	121	ARG	1	0.970	0.955	13.809	0.335	0.335	0.000	0.000	0.000	0.000
76	B	122	ARG	1	0.813	0.928	15.437	0.283	0.283	0.000	0.000	0.000	0.000
77	B	123	VAL	0	-0.028	-0.020	15.669	0.047	0.047	0.000	0.000	0.000	0.000
78	B	124	ILE	0	-0.030	0.000	10.219	0.003	0.003	0.000	0.000	0.000	0.000
79	B	125	LEU	0	-0.046	-0.008	8.812	-0.109	-0.109	0.000	0.000	0.000	0.000
80	B	126	PRO	0	0.008	0.024	8.781	0.111	0.111	0.000	0.000	0.000	0.000
81	B	138	GLN	0	0.001	-0.013	15.032	-0.003	-0.003	0.000	0.000	0.000	0.000
82	B	139	PHE	0	0.006	0.003	12.699	-0.052	-0.052	0.000	0.000	0.000	0.000
83	B	140	SER	0	0.022	0.003	12.606	0.092	0.092	0.000	0.000	0.000	0.000
84	B	141	LEU	0	0.009	0.033	11.632	-0.104	-0.104	0.000	0.000	0.000	0.000
85	B	142	LEU	0	0.029	0.007	11.979	0.086	0.086	0.000	0.000	0.000	0.000
86	B	143	ILE	0	-0.008	-0.008	12.619	-0.041	-0.041	0.000	0.000	0.000	0.000
87	B	144	SER	0	0.027	0.010	14.807	0.044	0.044	0.000	0.000	0.000	0.000
88	B	145	MET	0	0.008	-0.006	16.346	-0.019	-0.019	0.000	0.000	0.000	0.000
89	B	146	SER	0	0.052	0.037	19.079	0.016	0.016	0.000	0.000	0.000	0.000
90	B	147	SER	0	-0.008	0.005	22.380	-0.016	-0.016	0.000	0.000	0.000	0.000
91	B	148	LYS	1	0.922	0.948	25.064	-0.021	-0.021	0.000	0.000	0.000	0.000
92	B	149	ILE	0	-0.053	-0.002	21.662	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	150	TRP	0	-0.025	-0.018	22.429	-0.006	-0.006	0.000	0.000	0.000	0.000
94	B	161	ASN	0	-0.004	-0.009	29.877	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	162	ASP	-1	-0.874	-0.954	28.781	-0.075	-0.075	0.000	0.000	0.000	0.000
96	B	163	PHE	0	0.041	0.038	27.935	-0.006	-0.006	0.000	0.000	0.000	0.000
97	B	164	GLY	0	0.040	-0.007	26.876	-0.010	-0.010	0.000	0.000	0.000	0.000
98	B	165	LYS	1	0.891	0.954	25.051	0.065	0.065	0.000	0.000	0.000	0.000
99	B	166	LEU	0	0.069	0.044	22.327	-0.008	-0.008	0.000	0.000	0.000	0.000
100	B	167	VAL	0	0.028	0.016	21.911	-0.021	-0.021	0.000	0.000	0.000	0.000
101	B	168	PHE	0	-0.019	-0.003	21.586	-0.021	-0.021	0.000	0.000	0.000	0.000
102	B	169	VAL	0	0.037	0.014	18.070	-0.014	-0.014	0.000	0.000	0.000	0.000
103	B	170	LEU	0	0.008	-0.002	17.346	-0.033	-0.033	0.000	0.000	0.000	0.000
104	B	171	LYS	1	0.872	0.940	16.853	0.156	0.156	0.000	0.000	0.000	0.000
105	B	172	CYS	0	-0.046	-0.009	16.294	-0.007	-0.007	0.000	0.000	0.000	0.000
106	B	173	ILE	0	0.027	0.019	12.017	-0.025	-0.025	0.000	0.000	0.000	0.000
107	B	174	LYS	1	0.938	0.951	11.782	0.274	0.274	0.000	0.000	0.000	0.000
108	B	175	ASP	-1	-0.892	-0.925	12.918	-0.301	-0.301	0.000	0.000	0.000	0.000
109	B	176	MET	0	-0.050	0.003	8.681	0.085	0.085	0.000	0.000	0.000	0.000
110	B	177	TYR	0	-0.081	-0.050	8.015	-0.156	-0.156	0.000	0.000	0.000	0.000
111	B	178	ALA	0	0.045	0.058	6.519	-0.292	-0.292	0.000	0.000	0.000	0.000

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