FMO DATABASE

FMODB ID: Q13JY

Calculation Name: 4Z5V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Z5V

Chain ID: A

ChEMBL ID:

UniProt ID: P19738

Base Structure: X-ray

Registration Date: 2023-06-20

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	161
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1641070.969091
FMO2-HF: Nuclear repulsion	1574970.821643
FMO2-HF: Total energy	-66100.147448
FMO2-MP2: Total energy	-66290.867796

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(A:7:PRO)

Summations of interaction energy for fragment #1(A:7:PRO)

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.
-5.437	0.804	0.257	-2.427	-4.071	-0.005

Interaction energy analysis for fragmet #1(A:7:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.026

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	A	9	HIS	0	0.057	0.038	3.798	-2.242	0.442	-0.028	-1.341	-1.315	-0.003
4	A	10	PHE	0	-0.015	-0.005	4.802	2.101	2.256	-0.001	-0.011	-0.144	0.000
5	A	11	ILE	0	0.062	0.042	7.407	-0.470	-0.470	0.000	0.000	0.000	0.000
6	A	12	ASN	0	-0.031	-0.033	10.883	0.215	0.215	0.000	0.000	0.000	0.000
7	A	13	PHE	0	0.091	0.042	13.406	-0.093	-0.093	0.000	0.000	0.000	0.000
8	A	14	PRO	0	0.006	0.023	16.999	0.026	0.026	0.000	0.000	0.000	0.000
9	A	15	LEU	0	0.034	0.015	19.307	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	16	ALA	0	-0.021	-0.021	22.258	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	17	GLN	0	0.007	-0.006	22.567	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	18	PHE	0	0.014	0.018	23.196	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	19	SER	0	0.019	-0.002	27.419	0.004	0.004	0.000	0.000	0.000	0.000
14	A	20	GLY	0	0.017	0.013	30.433	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	21	PHE	0	-0.017	-0.023	22.271	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	22	MET	0	-0.005	0.010	24.826	0.008	0.008	0.000	0.000	0.000	0.000
17	A	23	GLY	0	0.006	0.010	27.718	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	24	LYS	1	0.827	0.899	29.244	-0.152	-0.152	0.000	0.000	0.000	0.000
19	A	25	TYR	0	-0.031	-0.030	20.192	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	26	LEU	0	0.000	-0.002	26.859	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	27	LYS	1	0.793	0.890	28.561	-0.117	-0.117	0.000	0.000	0.000	0.000
22	A	28	LEU	0	0.012	0.006	25.276	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	29	GLN	0	-0.040	-0.056	22.568	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	30	SER	0	-0.027	-0.003	27.210	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	31	GLN	0	0.026	-0.003	30.400	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	32	LEU	0	0.008	0.004	24.850	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	33	VAL	0	-0.013	-0.006	28.836	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	34	GLU	-1	-0.892	-0.926	30.889	0.093	0.093	0.000	0.000	0.000	0.000
29	A	35	MET	0	-0.061	-0.032	31.608	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	36	GLY	0	-0.019	-0.002	32.669	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	37	LEU	0	-0.045	-0.021	27.615	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	38	ASP	-1	-0.795	-0.872	26.593	0.114	0.114	0.000	0.000	0.000	0.000
33	A	39	CYS	0	-0.077	-0.038	22.874	0.012	0.012	0.000	0.000	0.000	0.000
34	A	40	LYS	1	0.922	0.952	17.533	-0.206	-0.206	0.000	0.000	0.000	0.000
35	A	41	LEU	0	0.013	0.000	20.686	0.027	0.027	0.000	0.000	0.000	0.000
36	A	42	GLN	0	-0.024	-0.008	15.336	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	43	LYS	1	0.933	0.953	20.068	-0.169	-0.169	0.000	0.000	0.000	0.000
38	A	44	ALA	0	0.013	0.017	18.315	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	45	PRO	0	0.009	0.009	18.067	0.048	0.048	0.000	0.000	0.000	0.000
40	A	46	HIS	0	-0.038	-0.030	12.235	-0.063	-0.063	0.000	0.000	0.000	0.000
41	A	47	VAL	0	0.035	0.022	14.473	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	48	SER	0	-0.040	-0.012	9.079	0.085	0.085	0.000	0.000	0.000	0.000
43	A	49	ILE	0	0.052	0.027	11.472	0.002	0.002	0.000	0.000	0.000	0.000
44	A	50	THR	0	-0.009	-0.026	8.074	-0.067	-0.067	0.000	0.000	0.000	0.000
45	A	51	LEU	0	0.009	0.013	3.100	-1.052	-0.036	0.108	-0.326	-0.798	0.001
46	A	52	LEU	0	0.015	-0.009	4.348	-1.472	-1.206	0.000	-0.040	-0.226	0.000
47	A	53	ASP	-1	-0.926	-0.946	3.056	-4.195	-3.126	0.051	-0.420	-0.701	-0.002
48	A	54	ILE	0	0.002	0.017	4.262	0.381	0.549	0.000	-0.026	-0.141	0.000
49	A	55	LYS	1	0.862	0.908	7.681	0.376	0.376	0.000	0.000	0.000	0.000
50	A	56	ALA	0	0.030	-0.003	10.721	0.105	0.105	0.000	0.000	0.000	0.000
51	A	57	ASP	-1	-0.841	-0.910	13.506	-0.323	-0.323	0.000	0.000	0.000	0.000
52	A	58	GLN	0	0.040	0.012	10.297	-0.043	-0.043	0.000	0.000	0.000	0.000
53	A	59	TYR	0	0.019	-0.004	10.700	0.084	0.084	0.000	0.000	0.000	0.000
54	A	60	LYS	1	0.904	0.964	14.008	0.068	0.068	0.000	0.000	0.000	0.000
55	A	61	GLN	0	0.051	0.009	15.158	0.037	0.037	0.000	0.000	0.000	0.000
56	A	62	VAL	0	0.023	0.019	10.743	0.018	0.018	0.000	0.000	0.000	0.000
57	A	63	GLU	-1	-0.880	-0.953	13.729	0.242	0.242	0.000	0.000	0.000	0.000
58	A	64	PHE	0	-0.081	-0.042	16.808	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	65	ALA	0	0.013	0.009	14.719	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	66	ILE	0	-0.003	0.001	13.531	0.028	0.028	0.000	0.000	0.000	0.000
61	A	67	GLN	0	-0.067	-0.051	17.143	0.008	0.008	0.000	0.000	0.000	0.000
62	A	68	GLU	-1	-0.752	-0.843	19.988	0.063	0.063	0.000	0.000	0.000	0.000
63	A	69	ILE	0	0.000	0.003	17.420	0.000	0.000	0.000	0.000	0.000	0.000
64	A	70	ILE	0	-0.051	-0.027	20.089	0.004	0.004	0.000	0.000	0.000	0.000
65	A	71	ASP	-1	-0.904	-0.947	22.761	0.088	0.088	0.000	0.000	0.000	0.000
66	A	72	ASP	-1	-0.930	-0.966	24.410	0.101	0.101	0.000	0.000	0.000	0.000
67	A	73	LEU	0	-0.025	-0.010	22.403	0.012	0.012	0.000	0.000	0.000	0.000
68	A	74	ALA	0	-0.015	-0.022	24.938	0.006	0.006	0.000	0.000	0.000	0.000
69	A	75	ALA	0	-0.010	0.010	24.609	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	76	TYR	0	-0.066	-0.073	21.056	0.014	0.014	0.000	0.000	0.000	0.000
71	A	77	GLU	-1	-0.905	-0.935	24.864	0.135	0.135	0.000	0.000	0.000	0.000
72	A	78	GLY	0	-0.005	-0.009	27.895	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	79	ASP	-1	-0.929	-0.966	27.695	0.149	0.149	0.000	0.000	0.000	0.000
74	A	80	ILE	0	0.002	0.014	21.834	0.012	0.012	0.000	0.000	0.000	0.000
75	A	81	VAL	0	-0.086	-0.049	24.259	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	82	PHE	0	0.035	0.008	20.755	0.024	0.024	0.000	0.000	0.000	0.000
77	A	83	ASP	-1	-0.914	-0.982	23.281	0.182	0.182	0.000	0.000	0.000	0.000
78	A	84	ASN	0	-0.013	-0.004	21.963	0.002	0.002	0.000	0.000	0.000	0.000
79	A	85	PRO	0	-0.029	0.008	22.722	0.021	0.021	0.000	0.000	0.000	0.000
80	A	86	HIS	1	0.828	0.903	18.284	-0.318	-0.318	0.000	0.000	0.000	0.000
81	A	87	MET	0	-0.009	0.005	20.515	0.029	0.029	0.000	0.000	0.000	0.000
82	A	88	LEU	0	-0.039	-0.016	13.125	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	89	GLY	0	0.033	0.027	15.723	0.045	0.045	0.000	0.000	0.000	0.000
84	A	90	ARG	1	0.860	0.908	15.148	-0.181	-0.181	0.000	0.000	0.000	0.000
85	A	91	CYS	0	-0.048	-0.012	14.315	-0.027	-0.027	0.000	0.000	0.000	0.000
86	A	92	LEU	0	0.062	0.033	17.599	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	93	VAL	0	-0.046	-0.027	15.815	0.023	0.023	0.000	0.000	0.000	0.000
88	A	94	LEU	0	0.007	0.015	19.159	-0.036	-0.036	0.000	0.000	0.000	0.000
89	A	95	ASP	-1	-0.796	-0.899	18.475	0.373	0.373	0.000	0.000	0.000	0.000
90	A	96	VAL	0	-0.048	-0.033	18.123	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	97	ARG	1	0.940	0.970	19.281	-0.193	-0.193	0.000	0.000	0.000	0.000
92	A	98	GLY	0	0.006	0.001	20.840	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	99	PHE	0	0.004	0.000	17.256	0.003	0.003	0.000	0.000	0.000	0.000
94	A	100	GLU	-1	-0.818	-0.922	17.344	0.374	0.374	0.000	0.000	0.000	0.000
95	A	101	GLU	-1	-0.855	-0.922	17.351	0.190	0.190	0.000	0.000	0.000	0.000
96	A	102	LEU	0	0.004	0.018	16.517	0.010	0.010	0.000	0.000	0.000	0.000
97	A	103	HIS	1	0.771	0.879	10.154	-0.630	-0.630	0.000	0.000	0.000	0.000
98	A	104	GLU	-1	-0.964	-0.995	13.859	0.233	0.233	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.773	-0.843	15.450	0.152	0.152	0.000	0.000	0.000	0.000
100	A	106	ILE	0	-0.014	-0.010	12.838	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	107	VAL	0	-0.021	-0.014	9.951	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	108	GLU	-1	-0.949	-0.969	12.314	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	109	ILE	0	-0.001	-0.004	15.239	-0.052	-0.052	0.000	0.000	0.000	0.000
104	A	110	LEU	0	-0.012	-0.017	10.006	-0.038	-0.038	0.000	0.000	0.000	0.000
105	A	111	ARG	1	0.854	0.925	8.578	-0.170	-0.170	0.000	0.000	0.000	0.000
106	A	112	ARG	1	0.827	0.904	13.123	-0.090	-0.090	0.000	0.000	0.000	0.000
107	A	113	ARG	1	0.756	0.872	14.789	-0.045	-0.045	0.000	0.000	0.000	0.000
108	A	114	GLY	0	-0.033	-0.006	14.167	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	115	CYS	0	-0.091	-0.042	10.220	-0.094	-0.094	0.000	0.000	0.000	0.000
110	A	116	THR	0	0.006	-0.012	6.594	0.199	0.199	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.034	0.019	6.000	-0.113	-0.113	0.000	0.000	0.000	0.000
112	A	118	ASP	-1	-0.757	-0.856	5.985	0.646	0.646	0.000	0.000	0.000	0.000
113	A	119	GLN	0	-0.044	-0.023	2.992	-0.915	-0.121	0.128	-0.257	-0.665	-0.001
114	A	120	SER	0	0.013	0.011	6.419	0.012	0.012	0.000	0.000	0.000	0.000
115	A	121	ARG	1	0.852	0.932	6.159	-0.999	-0.999	0.000	0.000	0.000	0.000
116	A	122	HIS	0	0.068	0.027	10.190	0.063	0.063	0.000	0.000	0.000	0.000
117	A	123	TRP	0	0.004	0.003	9.245	0.019	0.019	0.000	0.000	0.000	0.000
118	A	124	ILE	0	-0.004	-0.014	11.398	-0.098	-0.098	0.000	0.000	0.000	0.000
119	A	125	PRO	0	-0.012	0.022	12.864	0.104	0.104	0.000	0.000	0.000	0.000
120	A	126	HIS	0	0.003	-0.011	11.059	-0.148	-0.148	0.000	0.000	0.000	0.000
121	A	127	CYS	0	0.021	0.021	15.485	0.040	0.040	0.000	0.000	0.000	0.000
122	A	128	THR	0	-0.006	0.007	15.190	-0.037	-0.037	0.000	0.000	0.000	0.000
123	A	129	VAL	0	-0.007	0.024	17.395	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	130	ALA	0	0.035	0.001	20.118	-0.020	-0.020	0.000	0.000	0.000	0.000
125	A	131	GLN	0	0.019	0.027	14.545	0.001	0.001	0.000	0.000	0.000	0.000
126	A	132	PHE	0	0.019	0.008	18.851	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	133	ASP	-1	-0.890	-0.942	19.673	0.140	0.140	0.000	0.000	0.000	0.000
128	A	134	GLU	-1	-0.892	-0.948	20.606	0.087	0.087	0.000	0.000	0.000	0.000
129	A	135	GLU	-1	-0.904	-0.968	18.068	0.210	0.210	0.000	0.000	0.000	0.000
130	A	136	ARG	1	0.775	0.874	21.853	-0.119	-0.119	0.000	0.000	0.000	0.000
131	A	137	GLU	-1	-0.794	-0.892	24.134	0.122	0.122	0.000	0.000	0.000	0.000
132	A	138	THR	0	0.006	0.003	24.457	0.009	0.009	0.000	0.000	0.000	0.000
133	A	139	LYS	1	0.841	0.920	26.440	-0.124	-0.124	0.000	0.000	0.000	0.000
134	A	140	GLY	0	0.018	0.021	28.958	0.009	0.009	0.000	0.000	0.000	0.000
135	A	141	MET	0	-0.041	-0.025	27.260	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	142	GLN	0	-0.008	-0.012	29.394	0.001	0.001	0.000	0.000	0.000	0.000
137	A	143	PHE	0	-0.009	-0.017	26.161	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	144	TYR	0	0.042	0.027	28.124	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	145	HIS	0	-0.071	-0.030	27.382	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.918	0.962	27.613	-0.136	-0.136	0.000	0.000	0.000	0.000
141	A	147	GLU	-1	-0.800	-0.885	26.275	0.160	0.160	0.000	0.000	0.000	0.000
142	A	148	PRO	0	-0.012	-0.005	27.580	0.009	0.009	0.000	0.000	0.000	0.000
143	A	149	PHE	0	-0.020	-0.005	22.501	0.003	0.003	0.000	0.000	0.000	0.000
144	A	150	TYR	0	0.017	0.009	27.555	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	151	LEU	0	0.024	0.022	28.417	0.005	0.005	0.000	0.000	0.000	0.000
146	A	152	LYS	1	0.809	0.876	30.173	-0.137	-0.137	0.000	0.000	0.000	0.000
147	A	153	HIS	0	0.030	0.006	33.170	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	154	ASN	0	-0.058	-0.025	36.008	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	155	ASN	0	-0.048	-0.041	33.980	0.003	0.003	0.000	0.000	0.000	0.000
150	A	156	LEU	0	0.072	0.031	33.873	0.006	0.006	0.000	0.000	0.000	0.000
151	A	157	LEU	0	-0.022	0.000	33.498	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	158	THR	0	-0.048	-0.010	28.607	0.007	0.007	0.000	0.000	0.000	0.000
153	A	159	ASP	-1	-0.809	-0.899	26.844	0.155	0.155	0.000	0.000	0.000	0.000
154	A	160	ALA	0	-0.013	0.001	22.571	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	161	GLY	0	0.025	0.002	21.395	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	162	LEU	0	-0.028	-0.007	15.752	0.032	0.032	0.000	0.000	0.000	0.000
157	A	163	GLU	-1	-0.858	-0.912	15.287	0.342	0.342	0.000	0.000	0.000	0.000
158	A	164	LEU	0	-0.003	0.014	9.419	0.137	0.137	0.000	0.000	0.000	0.000
159	A	165	VAL	0	0.000	0.001	10.137	-0.130	-0.130	0.000	0.000	0.000	0.000
160	A	166	LYS	1	0.868	0.935	7.665	0.986	0.986	0.000	0.000	0.000	0.000
161	A	167	ILE	0	-0.062	-0.025	5.174	0.697	0.786	-0.001	-0.006	-0.081	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:PRO)