FMO DATABASE

FMODB ID: R95Y8

Calculation Name: 2Z5C-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Z5C

Chain ID: E

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	-927189.20545
FMO2-HF: Nuclear repulsion	882100.473983
FMO2-HF: Total energy	-45088.731468
FMO2-MP2: Total energy	-45219.288324

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(E:2:ILE)

Summations of interaction energy for fragment #1(E: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.
-9.307	-1.11	2.443	-3.818	-6.82	-0.023

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.017

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	E	4	TYR	0	-0.008	0.007	2.744	-4.705	-0.525	1.671	-2.151	-3.700	-0.013
4	E	5	GLU	-1	-0.884	-0.940	5.671	0.295	0.295	0.000	0.000	0.000	0.000
5	E	6	PHE	0	0.035	0.019	9.481	0.000	0.000	0.000	0.000	0.000	0.000
6	E	7	GLN	0	-0.004	0.012	12.864	0.038	0.038	0.000	0.000	0.000	0.000
7	E	8	THR	0	0.002	0.003	16.498	0.001	0.001	0.000	0.000	0.000	0.000
8	E	9	HIS	0	0.007	0.006	19.728	0.004	0.004	0.000	0.000	0.000	0.000
9	E	25	LYS	1	0.914	0.947	26.908	0.013	0.013	0.000	0.000	0.000	0.000
10	E	26	GLU	-1	-0.921	-0.971	20.845	0.020	0.020	0.000	0.000	0.000	0.000
11	E	27	LEU	0	-0.008	-0.002	18.780	0.004	0.004	0.000	0.000	0.000	0.000
12	E	28	TYR	0	-0.045	-0.056	12.414	-0.015	-0.015	0.000	0.000	0.000	0.000
13	E	29	VAL	0	-0.006	-0.008	12.177	-0.013	-0.013	0.000	0.000	0.000	0.000
14	E	30	GLN	0	0.062	0.025	6.919	-0.105	-0.105	0.000	0.000	0.000	0.000
15	E	31	ALA	0	-0.013	-0.003	7.208	0.050	0.050	0.000	0.000	0.000	0.000
16	E	32	THR	0	0.009	0.004	3.494	-0.155	0.262	0.013	-0.136	-0.294	0.000
17	E	33	HIS	0	-0.045	-0.029	2.417	-0.840	0.942	0.629	-0.620	-1.790	-0.001
18	E	34	PHE	0	-0.008	0.003	2.948	-3.094	-1.276	0.130	-0.911	-1.036	-0.009
19	E	35	ASN	0	-0.009	-0.017	5.565	-0.114	-0.114	0.000	0.000	0.000	0.000
20	E	36	ASN	0	-0.010	-0.007	7.718	-0.018	-0.018	0.000	0.000	0.000	0.000
21	E	37	THR	0	0.000	-0.006	8.845	0.149	0.149	0.000	0.000	0.000	0.000
22	E	38	ILE	0	0.005	0.019	6.836	-0.231	-0.231	0.000	0.000	0.000	0.000
23	E	39	LEU	0	-0.004	-0.010	7.730	0.244	0.244	0.000	0.000	0.000	0.000
24	E	40	LEU	0	-0.020	-0.007	8.552	-0.046	-0.046	0.000	0.000	0.000	0.000
25	E	41	GLN	0	0.026	0.005	10.531	0.088	0.088	0.000	0.000	0.000	0.000
26	E	42	ILE	0	-0.013	-0.027	13.468	-0.045	-0.045	0.000	0.000	0.000	0.000
27	E	43	ARG	1	0.865	0.918	15.073	-0.137	-0.137	0.000	0.000	0.000	0.000
28	E	44	LEU	0	-0.011	-0.011	18.826	-0.018	-0.018	0.000	0.000	0.000	0.000
29	E	45	ASN	0	0.036	0.025	22.376	0.004	0.004	0.000	0.000	0.000	0.000
30	E	46	GLY	0	0.042	0.029	20.161	0.012	0.012	0.000	0.000	0.000	0.000
31	E	47	GLU	-1	-0.892	-0.918	20.460	0.051	0.051	0.000	0.000	0.000	0.000
32	E	48	MET	0	-0.021	-0.025	15.124	-0.030	-0.030	0.000	0.000	0.000	0.000
33	E	49	ASP	-1	-0.890	-0.912	20.220	0.013	0.013	0.000	0.000	0.000	0.000
34	E	50	SER	0	0.025	0.017	21.068	0.001	0.001	0.000	0.000	0.000	0.000
35	E	51	THR	0	-0.045	-0.023	16.530	-0.001	-0.001	0.000	0.000	0.000	0.000
36	E	52	TYR	0	0.008	0.013	18.188	0.009	0.009	0.000	0.000	0.000	0.000
37	E	53	GLU	-1	-0.830	-0.899	16.511	-0.156	-0.156	0.000	0.000	0.000	0.000
38	E	54	VAL	0	-0.010	-0.011	16.738	0.022	0.022	0.000	0.000	0.000	0.000
39	E	55	SER	0	0.026	0.024	17.197	-0.039	-0.039	0.000	0.000	0.000	0.000
40	E	56	SER	0	0.014	-0.002	17.809	0.025	0.025	0.000	0.000	0.000	0.000
41	E	57	LYS	1	0.866	0.914	19.892	0.150	0.150	0.000	0.000	0.000	0.000
42	E	58	GLY	0	-0.016	0.003	19.867	0.014	0.014	0.000	0.000	0.000	0.000
43	E	59	LEU	0	-0.010	-0.012	20.506	-0.023	-0.023	0.000	0.000	0.000	0.000
44	E	60	ASN	0	-0.040	-0.033	23.240	-0.007	-0.007	0.000	0.000	0.000	0.000
45	E	61	HIS	0	-0.029	-0.022	25.721	0.000	0.000	0.000	0.000	0.000	0.000
46	E	62	LEU	0	0.006	0.020	28.548	0.004	0.004	0.000	0.000	0.000	0.000
47	E	63	SER	0	-0.020	-0.029	26.587	0.009	0.009	0.000	0.000	0.000	0.000
48	E	64	ASP	-1	-0.815	-0.888	24.558	-0.163	-0.163	0.000	0.000	0.000	0.000
49	E	95	TYR	0	-0.035	-0.047	17.827	-0.026	-0.026	0.000	0.000	0.000	0.000
50	E	96	GLN	0	0.016	0.008	21.783	0.020	0.020	0.000	0.000	0.000	0.000
51	E	97	VAL	0	-0.015	0.006	21.452	-0.004	-0.004	0.000	0.000	0.000	0.000
52	E	98	VAL	0	0.011	0.015	21.333	0.019	0.019	0.000	0.000	0.000	0.000
53	E	99	THR	0	-0.006	-0.014	21.388	-0.009	-0.009	0.000	0.000	0.000	0.000
54	E	100	LYS	1	0.789	0.894	18.370	0.097	0.097	0.000	0.000	0.000	0.000
55	E	101	LEU	0	0.012	-0.001	21.832	0.015	0.015	0.000	0.000	0.000	0.000
56	E	102	GLY	0	0.069	0.036	22.842	-0.006	-0.006	0.000	0.000	0.000	0.000
57	E	103	ASP	-1	-0.837	-0.917	25.618	-0.037	-0.037	0.000	0.000	0.000	0.000
58	E	104	SER	0	-0.042	-0.034	27.178	-0.007	-0.007	0.000	0.000	0.000	0.000
59	E	105	ALA	0	-0.044	-0.021	28.153	-0.006	-0.006	0.000	0.000	0.000	0.000
60	E	106	ASP	-1	-0.819	-0.902	28.535	-0.069	-0.069	0.000	0.000	0.000	0.000
61	E	107	PRO	0	-0.021	-0.017	28.997	-0.009	-0.009	0.000	0.000	0.000	0.000
62	E	108	LYS	1	0.859	0.919	28.085	0.058	0.058	0.000	0.000	0.000	0.000
63	E	109	VAL	0	0.029	0.018	23.501	-0.015	-0.015	0.000	0.000	0.000	0.000
64	E	110	PRO	0	-0.002	-0.010	24.019	-0.018	-0.018	0.000	0.000	0.000	0.000
65	E	111	VAL	0	0.011	0.019	24.171	-0.017	-0.017	0.000	0.000	0.000	0.000
66	E	112	VAL	0	0.037	0.008	20.811	-0.020	-0.020	0.000	0.000	0.000	0.000
67	E	113	CYS	0	-0.064	-0.013	19.519	-0.026	-0.026	0.000	0.000	0.000	0.000
68	E	114	VAL	0	0.029	0.009	19.149	-0.036	-0.036	0.000	0.000	0.000	0.000
69	E	115	GLN	0	-0.025	-0.009	20.593	-0.018	-0.018	0.000	0.000	0.000	0.000
70	E	116	ILE	0	-0.001	0.005	15.109	-0.030	-0.030	0.000	0.000	0.000	0.000
71	E	117	ALA	0	-0.009	-0.017	15.836	-0.062	-0.062	0.000	0.000	0.000	0.000
72	E	118	GLU	-1	-0.774	-0.843	16.433	-0.324	-0.324	0.000	0.000	0.000	0.000
73	E	119	LEU	0	-0.051	-0.018	14.831	-0.018	-0.018	0.000	0.000	0.000	0.000
74	E	120	TYR	0	0.020	0.016	8.844	-0.110	-0.110	0.000	0.000	0.000	0.000
75	E	121	ARG	1	0.905	0.920	13.784	0.350	0.350	0.000	0.000	0.000	0.000
76	E	122	ARG	1	0.795	0.893	15.111	0.288	0.288	0.000	0.000	0.000	0.000
77	E	123	VAL	0	-0.024	-0.021	15.489	0.048	0.048	0.000	0.000	0.000	0.000
78	E	124	ILE	0	-0.045	-0.007	10.122	0.003	0.003	0.000	0.000	0.000	0.000
79	E	125	LEU	0	-0.025	0.000	8.894	-0.107	-0.107	0.000	0.000	0.000	0.000
80	E	126	PRO	0	0.012	0.025	8.999	0.114	0.114	0.000	0.000	0.000	0.000
81	E	138	GLN	0	0.078	0.048	15.322	0.007	0.007	0.000	0.000	0.000	0.000
82	E	139	PHE	0	-0.051	-0.038	12.635	-0.052	-0.052	0.000	0.000	0.000	0.000
83	E	140	SER	0	0.014	-0.001	12.900	0.101	0.101	0.000	0.000	0.000	0.000
84	E	141	LEU	0	0.017	0.034	11.381	-0.113	-0.113	0.000	0.000	0.000	0.000
85	E	142	LEU	0	0.019	0.005	11.996	0.087	0.087	0.000	0.000	0.000	0.000
86	E	143	ILE	0	-0.016	-0.012	12.620	-0.046	-0.046	0.000	0.000	0.000	0.000
87	E	144	SER	0	0.018	-0.002	14.813	0.041	0.041	0.000	0.000	0.000	0.000
88	E	145	MET	0	-0.006	-0.019	16.315	-0.018	-0.018	0.000	0.000	0.000	0.000
89	E	146	SER	0	0.034	0.035	19.062	0.015	0.015	0.000	0.000	0.000	0.000
90	E	147	SER	0	-0.011	-0.025	22.365	-0.016	-0.016	0.000	0.000	0.000	0.000
91	E	148	LYS	1	0.838	0.887	25.058	-0.025	-0.025	0.000	0.000	0.000	0.000
92	E	149	ILE	0	-0.028	0.010	21.611	-0.001	-0.001	0.000	0.000	0.000	0.000
93	E	150	TRP	0	0.004	0.005	22.362	-0.007	-0.007	0.000	0.000	0.000	0.000
94	E	161	ASN	0	0.036	0.000	29.794	-0.002	-0.002	0.000	0.000	0.000	0.000
95	E	162	ASP	-1	-0.831	-0.926	28.683	-0.074	-0.074	0.000	0.000	0.000	0.000
96	E	163	PHE	0	0.025	0.031	27.929	-0.006	-0.006	0.000	0.000	0.000	0.000
97	E	164	GLY	0	0.041	-0.006	26.878	-0.010	-0.010	0.000	0.000	0.000	0.000
98	E	165	LYS	1	0.817	0.913	24.978	0.066	0.066	0.000	0.000	0.000	0.000
99	E	166	LEU	0	0.060	0.031	22.069	-0.009	-0.009	0.000	0.000	0.000	0.000
100	E	167	VAL	0	0.018	0.011	21.918	-0.022	-0.022	0.000	0.000	0.000	0.000
101	E	168	PHE	0	0.004	0.007	21.608	-0.021	-0.021	0.000	0.000	0.000	0.000
102	E	169	VAL	0	0.048	0.027	18.170	-0.015	-0.015	0.000	0.000	0.000	0.000
103	E	170	LEU	0	0.013	0.000	17.342	-0.034	-0.034	0.000	0.000	0.000	0.000
104	E	171	LYS	1	0.786	0.879	16.866	0.168	0.168	0.000	0.000	0.000	0.000
105	E	172	CYS	0	-0.048	-0.022	16.371	-0.008	-0.008	0.000	0.000	0.000	0.000
106	E	173	ILE	0	0.011	0.011	12.031	-0.029	-0.029	0.000	0.000	0.000	0.000
107	E	174	LYS	1	0.945	0.957	11.783	0.294	0.294	0.000	0.000	0.000	0.000
108	E	175	ASP	-1	-0.837	-0.880	12.943	-0.276	-0.276	0.000	0.000	0.000	0.000
109	E	176	MET	0	-0.037	0.013	8.940	0.072	0.072	0.000	0.000	0.000	0.000
110	E	177	TYR	0	-0.082	-0.053	8.029	-0.147	-0.147	0.000	0.000	0.000	0.000
111	E	178	ALA	0	0.035	0.037	6.548	-0.530	-0.530	0.000	0.000	0.000	0.000

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