FMO DATABASE

FMODB ID: QY1NY

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	OptAll
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	-929537.94729
FMO2-HF: Nuclear repulsion	884448.684753
FMO2-HF: Total energy	-45089.262536
FMO2-MP2: Total energy	-45219.795553

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.
-8.51	-1.036	2.831	-3.731	-6.574	-0.02

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 : -0.004 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	E	4	TYR	0	-0.006	0.011	2.483	-3.453	-0.076	1.966	-1.948	-3.394	-0.010
4	E	5	GLU	-1	-0.859	-0.921	5.924	0.382	0.382	0.000	0.000	0.000	0.000
5	E	6	PHE	0	0.023	0.002	9.788	-0.024	-0.024	0.000	0.000	0.000	0.000
6	E	7	GLN	0	0.008	0.008	13.295	0.030	0.030	0.000	0.000	0.000	0.000
7	E	8	THR	0	-0.011	0.003	16.985	-0.004	-0.004	0.000	0.000	0.000	0.000
8	E	9	HIS	0	0.008	0.011	20.248	0.000	0.000	0.000	0.000	0.000	0.000
9	E	25	LYS	1	0.944	0.962	26.861	-0.004	-0.004	0.000	0.000	0.000	0.000
10	E	26	GLU	-1	-0.890	-0.947	20.863	0.052	0.052	0.000	0.000	0.000	0.000
11	E	27	LEU	0	-0.011	-0.002	18.632	-0.001	-0.001	0.000	0.000	0.000	0.000
12	E	28	TYR	0	-0.048	-0.056	12.420	-0.013	-0.013	0.000	0.000	0.000	0.000
13	E	29	VAL	0	-0.023	-0.017	12.353	-0.009	-0.009	0.000	0.000	0.000	0.000
14	E	30	GLN	0	0.052	0.017	6.943	-0.130	-0.130	0.000	0.000	0.000	0.000
15	E	31	ALA	0	-0.020	-0.007	7.454	0.029	0.029	0.000	0.000	0.000	0.000
16	E	32	THR	0	0.010	0.011	3.282	-0.268	0.181	0.021	-0.153	-0.318	0.000
17	E	33	HIS	0	-0.038	-0.023	2.339	-0.738	1.010	0.705	-0.656	-1.797	0.000
18	E	34	PHE	0	-0.008	-0.009	2.940	-3.810	-1.910	0.139	-0.974	-1.065	-0.010
19	E	35	ASN	0	-0.004	-0.012	5.697	-0.039	-0.039	0.000	0.000	0.000	0.000
20	E	36	ASN	0	-0.004	0.000	7.798	0.033	0.033	0.000	0.000	0.000	0.000
21	E	37	THR	0	-0.048	-0.033	9.093	0.168	0.168	0.000	0.000	0.000	0.000
22	E	38	ILE	0	0.008	0.015	6.700	-0.288	-0.288	0.000	0.000	0.000	0.000
23	E	39	LEU	0	-0.003	0.009	7.518	0.238	0.238	0.000	0.000	0.000	0.000
24	E	40	LEU	0	-0.009	-0.006	8.548	-0.054	-0.054	0.000	0.000	0.000	0.000
25	E	41	GLN	0	0.029	0.006	10.633	0.057	0.057	0.000	0.000	0.000	0.000
26	E	42	ILE	0	0.004	-0.016	13.527	-0.037	-0.037	0.000	0.000	0.000	0.000
27	E	43	ARG	1	0.865	0.923	15.201	-0.163	-0.163	0.000	0.000	0.000	0.000
28	E	44	LEU	0	0.017	0.000	18.954	-0.018	-0.018	0.000	0.000	0.000	0.000
29	E	45	ASN	0	-0.006	-0.007	22.358	0.001	0.001	0.000	0.000	0.000	0.000
30	E	46	GLY	0	0.038	0.028	20.124	0.011	0.011	0.000	0.000	0.000	0.000
31	E	47	GLU	-1	-0.867	-0.911	20.253	0.058	0.058	0.000	0.000	0.000	0.000
32	E	48	MET	0	-0.050	-0.040	14.952	-0.019	-0.019	0.000	0.000	0.000	0.000
33	E	49	ASP	-1	-0.852	-0.878	20.240	0.023	0.023	0.000	0.000	0.000	0.000
34	E	50	SER	0	0.026	0.016	21.337	-0.002	-0.002	0.000	0.000	0.000	0.000
35	E	51	THR	0	-0.064	-0.038	16.607	0.010	0.010	0.000	0.000	0.000	0.000
36	E	52	TYR	0	-0.023	-0.011	18.071	0.009	0.009	0.000	0.000	0.000	0.000
37	E	53	GLU	-1	-0.825	-0.895	16.400	-0.168	-0.168	0.000	0.000	0.000	0.000
38	E	54	VAL	0	-0.013	-0.017	16.740	0.026	0.026	0.000	0.000	0.000	0.000
39	E	55	SER	0	0.002	0.009	17.186	-0.038	-0.038	0.000	0.000	0.000	0.000
40	E	56	SER	0	0.042	0.002	17.636	0.014	0.014	0.000	0.000	0.000	0.000
41	E	57	LYS	1	0.844	0.913	20.077	0.164	0.164	0.000	0.000	0.000	0.000
42	E	58	GLY	0	-0.006	0.005	20.040	0.013	0.013	0.000	0.000	0.000	0.000
43	E	59	LEU	0	-0.046	-0.027	20.567	-0.022	-0.022	0.000	0.000	0.000	0.000
44	E	60	ASN	0	-0.022	-0.032	23.362	-0.009	-0.009	0.000	0.000	0.000	0.000
45	E	61	HIS	0	-0.023	-0.015	26.053	-0.001	-0.001	0.000	0.000	0.000	0.000
46	E	62	LEU	0	0.004	0.014	28.772	0.005	0.005	0.000	0.000	0.000	0.000
47	E	63	SER	0	-0.021	-0.024	26.754	0.009	0.009	0.000	0.000	0.000	0.000
48	E	64	ASP	-1	-0.809	-0.893	24.668	-0.161	-0.161	0.000	0.000	0.000	0.000
49	E	95	TYR	0	-0.035	-0.047	17.932	-0.032	-0.032	0.000	0.000	0.000	0.000
50	E	96	GLN	0	-0.025	-0.015	21.802	0.017	0.017	0.000	0.000	0.000	0.000
51	E	97	VAL	0	0.001	0.008	21.551	-0.011	-0.011	0.000	0.000	0.000	0.000
52	E	98	VAL	0	-0.010	-0.004	21.145	0.016	0.016	0.000	0.000	0.000	0.000
53	E	99	THR	0	0.017	-0.005	21.140	-0.012	-0.012	0.000	0.000	0.000	0.000
54	E	100	LYS	1	0.768	0.886	18.442	0.108	0.108	0.000	0.000	0.000	0.000
55	E	101	LEU	0	0.027	0.010	21.720	0.015	0.015	0.000	0.000	0.000	0.000
56	E	102	GLY	0	0.069	0.041	22.873	-0.008	-0.008	0.000	0.000	0.000	0.000
57	E	103	ASP	-1	-0.825	-0.903	25.568	-0.037	-0.037	0.000	0.000	0.000	0.000
58	E	104	SER	0	-0.006	-0.019	26.710	-0.007	-0.007	0.000	0.000	0.000	0.000
59	E	105	ALA	0	-0.055	-0.020	28.441	-0.005	-0.005	0.000	0.000	0.000	0.000
60	E	106	ASP	-1	-0.822	-0.913	28.973	-0.060	-0.060	0.000	0.000	0.000	0.000
61	E	107	PRO	0	-0.009	-0.011	29.222	-0.008	-0.008	0.000	0.000	0.000	0.000
62	E	108	LYS	1	0.851	0.916	27.641	0.047	0.047	0.000	0.000	0.000	0.000
63	E	109	VAL	0	0.032	0.029	23.641	-0.014	-0.014	0.000	0.000	0.000	0.000
64	E	110	PRO	0	0.025	0.006	23.850	-0.018	-0.018	0.000	0.000	0.000	0.000
65	E	111	VAL	0	0.018	0.017	23.964	-0.018	-0.018	0.000	0.000	0.000	0.000
66	E	112	VAL	0	0.000	-0.002	20.955	-0.018	-0.018	0.000	0.000	0.000	0.000
67	E	113	CYS	0	-0.043	-0.021	19.593	-0.023	-0.023	0.000	0.000	0.000	0.000
68	E	114	VAL	0	0.027	0.010	19.130	-0.035	-0.035	0.000	0.000	0.000	0.000
69	E	115	GLN	0	-0.026	-0.010	20.376	-0.020	-0.020	0.000	0.000	0.000	0.000
70	E	116	ILE	0	0.005	0.009	15.295	-0.022	-0.022	0.000	0.000	0.000	0.000
71	E	117	ALA	0	0.004	0.000	15.780	-0.055	-0.055	0.000	0.000	0.000	0.000
72	E	118	GLU	-1	-0.777	-0.839	16.334	-0.299	-0.299	0.000	0.000	0.000	0.000
73	E	119	LEU	0	-0.044	-0.010	14.931	-0.012	-0.012	0.000	0.000	0.000	0.000
74	E	120	TYR	0	0.041	0.005	8.752	0.009	0.009	0.000	0.000	0.000	0.000
75	E	121	ARG	1	0.861	0.920	13.784	0.315	0.315	0.000	0.000	0.000	0.000
76	E	122	ARG	1	0.812	0.880	15.242	0.266	0.266	0.000	0.000	0.000	0.000
77	E	123	VAL	0	-0.056	-0.024	15.836	0.040	0.040	0.000	0.000	0.000	0.000
78	E	124	ILE	0	-0.029	0.001	10.098	0.013	0.013	0.000	0.000	0.000	0.000
79	E	125	LEU	0	0.000	0.009	9.317	-0.076	-0.076	0.000	0.000	0.000	0.000
80	E	126	PRO	0	-0.015	0.008	8.894	0.087	0.087	0.000	0.000	0.000	0.000
81	E	138	GLN	0	0.067	0.041	15.559	0.013	0.013	0.000	0.000	0.000	0.000
82	E	139	PHE	0	0.000	-0.004	12.474	-0.057	-0.057	0.000	0.000	0.000	0.000
83	E	140	SER	0	0.016	0.008	13.250	0.083	0.083	0.000	0.000	0.000	0.000
84	E	141	LEU	0	0.011	0.030	11.422	-0.112	-0.112	0.000	0.000	0.000	0.000
85	E	142	LEU	0	0.032	0.016	11.933	0.087	0.087	0.000	0.000	0.000	0.000
86	E	143	ILE	0	0.008	-0.004	12.671	-0.049	-0.049	0.000	0.000	0.000	0.000
87	E	144	SER	0	-0.008	-0.016	14.820	0.032	0.032	0.000	0.000	0.000	0.000
88	E	145	MET	0	0.006	-0.012	16.331	-0.011	-0.011	0.000	0.000	0.000	0.000
89	E	146	SER	0	-0.002	0.023	19.086	0.013	0.013	0.000	0.000	0.000	0.000
90	E	147	SER	0	-0.012	-0.041	22.501	-0.015	-0.015	0.000	0.000	0.000	0.000
91	E	148	LYS	1	0.811	0.885	25.079	-0.034	-0.034	0.000	0.000	0.000	0.000
92	E	149	ILE	0	-0.023	0.010	21.317	0.000	0.000	0.000	0.000	0.000	0.000
93	E	150	TRP	0	0.007	0.003	22.261	-0.005	-0.005	0.000	0.000	0.000	0.000
94	E	161	ASN	0	0.079	0.035	29.838	0.000	0.000	0.000	0.000	0.000	0.000
95	E	162	ASP	-1	-0.830	-0.945	28.694	-0.065	-0.065	0.000	0.000	0.000	0.000
96	E	163	PHE	0	0.070	0.048	27.508	-0.008	-0.008	0.000	0.000	0.000	0.000
97	E	164	GLY	0	-0.001	-0.012	26.734	-0.009	-0.009	0.000	0.000	0.000	0.000
98	E	165	LYS	1	0.805	0.913	24.834	0.049	0.049	0.000	0.000	0.000	0.000
99	E	166	LEU	0	0.048	0.025	21.925	-0.006	-0.006	0.000	0.000	0.000	0.000
100	E	167	VAL	0	-0.004	0.001	21.852	-0.018	-0.018	0.000	0.000	0.000	0.000
101	E	168	PHE	0	-0.005	0.003	21.635	-0.017	-0.017	0.000	0.000	0.000	0.000
102	E	169	VAL	0	0.046	0.026	18.268	-0.010	-0.010	0.000	0.000	0.000	0.000
103	E	170	LEU	0	0.006	-0.010	17.437	-0.027	-0.027	0.000	0.000	0.000	0.000
104	E	171	LYS	1	0.799	0.885	16.778	0.117	0.117	0.000	0.000	0.000	0.000
105	E	172	CYS	0	-0.031	-0.012	16.363	-0.011	-0.011	0.000	0.000	0.000	0.000
106	E	173	ILE	0	0.005	0.000	12.194	-0.021	-0.021	0.000	0.000	0.000	0.000
107	E	174	LYS	1	0.922	0.955	11.824	0.273	0.273	0.000	0.000	0.000	0.000
108	E	175	ASP	-1	-0.821	-0.880	12.866	-0.205	-0.205	0.000	0.000	0.000	0.000
109	E	176	MET	0	-0.071	-0.005	9.195	0.039	0.039	0.000	0.000	0.000	0.000
110	E	177	TYR	0	-0.052	-0.034	8.150	-0.099	-0.099	0.000	0.000	0.000	0.000
111	E	178	ALA	0	0.008	0.026	6.426	-0.439	-0.439	0.000	0.000	0.000	0.000

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