FMO DATABASE

FMODB ID: R5JV8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1640710.341443
FMO2-HF: Nuclear repulsion	1574610.884375
FMO2-HF: Total energy	-66099.457068
FMO2-MP2: Total energy	-66290.222066

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.
-6.344	-0.839	0.398	-2.391	-3.513	-0.004

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 : -0.010 / q_NPA : -0.031

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	0.063	0.050	3.856	-1.449	1.636	-0.031	-1.641	-1.413	-0.004
4	A	10	PHE	0	-0.019	0.004	5.149	1.073	1.155	-0.001	-0.006	-0.075	0.000
5	A	11	ILE	0	0.054	0.036	7.759	-0.369	-0.369	0.000	0.000	0.000	0.000
6	A	12	ASN	0	-0.025	-0.035	11.121	0.262	0.262	0.000	0.000	0.000	0.000
7	A	13	PHE	0	0.072	0.030	13.862	-0.098	-0.098	0.000	0.000	0.000	0.000
8	A	14	PRO	0	0.009	0.024	17.278	0.033	0.033	0.000	0.000	0.000	0.000
9	A	15	LEU	0	0.035	0.010	19.559	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	16	ALA	0	-0.035	-0.027	22.265	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	17	GLN	0	0.010	-0.002	22.990	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	18	PHE	0	0.034	0.024	23.483	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	19	SER	0	0.018	0.003	27.846	0.008	0.008	0.000	0.000	0.000	0.000
14	A	20	GLY	0	0.013	0.012	30.686	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	21	PHE	0	-0.015	-0.019	22.650	0.000	0.000	0.000	0.000	0.000	0.000
16	A	22	MET	0	-0.013	-0.003	24.953	0.014	0.014	0.000	0.000	0.000	0.000
17	A	23	GLY	0	-0.003	0.008	27.934	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	24	LYS	1	0.831	0.898	29.505	-0.175	-0.175	0.000	0.000	0.000	0.000
19	A	25	TYR	0	-0.022	-0.020	20.390	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	26	LEU	0	0.003	0.004	26.834	0.004	0.004	0.000	0.000	0.000	0.000
21	A	27	LYS	1	0.867	0.945	28.781	-0.143	-0.143	0.000	0.000	0.000	0.000
22	A	28	LEU	0	-0.004	0.002	25.393	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	29	GLN	0	-0.008	-0.041	22.666	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	30	SER	0	-0.029	-0.005	27.393	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	31	GLN	0	0.013	-0.005	30.819	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	32	LEU	0	-0.021	-0.003	25.014	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	33	VAL	0	-0.021	-0.021	28.799	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	34	GLU	-1	-0.928	-0.962	30.775	0.115	0.115	0.000	0.000	0.000	0.000
29	A	35	MET	0	-0.073	-0.031	31.643	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	36	GLY	0	-0.019	0.000	32.184	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	37	LEU	0	-0.028	-0.013	27.546	0.000	0.000	0.000	0.000	0.000	0.000
32	A	38	ASP	-1	-0.791	-0.858	26.293	0.164	0.164	0.000	0.000	0.000	0.000
33	A	39	CYS	0	-0.087	-0.042	22.879	0.020	0.020	0.000	0.000	0.000	0.000
34	A	40	LYS	1	0.969	0.990	17.750	-0.271	-0.271	0.000	0.000	0.000	0.000
35	A	41	LEU	0	0.005	-0.009	20.750	0.032	0.032	0.000	0.000	0.000	0.000
36	A	42	GLN	0	-0.013	0.001	15.250	0.007	0.007	0.000	0.000	0.000	0.000
37	A	43	LYS	1	0.943	0.954	20.083	-0.196	-0.196	0.000	0.000	0.000	0.000
38	A	44	ALA	0	0.013	0.020	18.791	-0.023	-0.023	0.000	0.000	0.000	0.000
39	A	45	PRO	0	0.004	0.006	18.208	0.046	0.046	0.000	0.000	0.000	0.000
40	A	46	HIS	0	-0.028	-0.015	12.273	-0.061	-0.061	0.000	0.000	0.000	0.000
41	A	47	VAL	0	0.027	0.016	15.409	0.038	0.038	0.000	0.000	0.000	0.000
42	A	48	SER	0	-0.038	-0.008	9.145	-0.066	-0.066	0.000	0.000	0.000	0.000
43	A	49	ILE	0	0.053	0.017	12.181	0.015	0.015	0.000	0.000	0.000	0.000
44	A	50	THR	0	0.006	-0.014	8.635	-0.032	-0.032	0.000	0.000	0.000	0.000
45	A	51	LEU	0	-0.002	0.007	3.744	-0.586	0.151	0.034	-0.243	-0.529	0.001
46	A	52	LEU	0	0.028	-0.013	4.588	-0.900	-0.698	-0.001	-0.022	-0.179	0.000
47	A	53	ASP	-1	-0.921	-0.935	3.627	-5.356	-4.816	0.006	-0.183	-0.363	-0.001
48	A	54	ILE	0	-0.010	0.003	4.629	0.721	0.870	-0.001	-0.015	-0.133	0.000
49	A	55	LYS	1	0.890	0.922	7.975	0.558	0.558	0.000	0.000	0.000	0.000
50	A	56	ALA	0	0.036	0.004	10.944	0.120	0.120	0.000	0.000	0.000	0.000
51	A	57	ASP	-1	-0.863	-0.916	13.564	-0.516	-0.516	0.000	0.000	0.000	0.000
52	A	58	GLN	0	0.021	0.000	10.944	-0.088	-0.088	0.000	0.000	0.000	0.000
53	A	59	TYR	0	0.020	-0.011	11.104	0.087	0.087	0.000	0.000	0.000	0.000
54	A	60	LYS	1	0.921	0.978	14.485	0.185	0.185	0.000	0.000	0.000	0.000
55	A	61	GLN	0	0.047	0.001	15.304	0.055	0.055	0.000	0.000	0.000	0.000
56	A	62	VAL	0	0.015	0.021	11.041	0.022	0.022	0.000	0.000	0.000	0.000
57	A	63	GLU	-1	-0.916	-0.967	14.164	0.055	0.055	0.000	0.000	0.000	0.000
58	A	64	PHE	0	-0.069	-0.046	17.256	0.018	0.018	0.000	0.000	0.000	0.000
59	A	65	ALA	0	0.017	0.021	15.155	0.009	0.009	0.000	0.000	0.000	0.000
60	A	66	ILE	0	0.025	0.003	13.765	0.035	0.035	0.000	0.000	0.000	0.000
61	A	67	GLN	0	-0.079	-0.052	17.381	0.016	0.016	0.000	0.000	0.000	0.000
62	A	68	GLU	-1	-0.744	-0.835	20.069	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	69	ILE	0	0.006	0.001	17.681	0.007	0.007	0.000	0.000	0.000	0.000
64	A	70	ILE	0	-0.049	-0.028	20.240	0.004	0.004	0.000	0.000	0.000	0.000
65	A	71	ASP	-1	-0.899	-0.934	22.875	0.043	0.043	0.000	0.000	0.000	0.000
66	A	72	ASP	-1	-0.936	-0.971	24.322	0.085	0.085	0.000	0.000	0.000	0.000
67	A	73	LEU	0	-0.035	-0.018	22.467	0.015	0.015	0.000	0.000	0.000	0.000
68	A	74	ALA	0	0.006	-0.021	25.172	0.011	0.011	0.000	0.000	0.000	0.000
69	A	75	ALA	0	-0.026	0.008	25.583	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	76	TYR	0	-0.070	-0.079	21.724	0.015	0.015	0.000	0.000	0.000	0.000
71	A	77	GLU	-1	-0.904	-0.932	25.242	0.132	0.132	0.000	0.000	0.000	0.000
72	A	78	GLY	0	-0.010	-0.010	27.989	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	79	ASP	-1	-0.922	-0.958	27.723	0.163	0.163	0.000	0.000	0.000	0.000
74	A	80	ILE	0	-0.010	0.003	22.349	0.014	0.014	0.000	0.000	0.000	0.000
75	A	81	VAL	0	-0.110	-0.069	24.672	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	82	PHE	0	0.035	0.006	21.137	0.025	0.025	0.000	0.000	0.000	0.000
77	A	83	ASP	-1	-0.908	-0.969	23.938	0.237	0.237	0.000	0.000	0.000	0.000
78	A	84	ASN	0	-0.010	-0.005	22.644	0.006	0.006	0.000	0.000	0.000	0.000
79	A	85	PRO	0	-0.032	0.007	23.296	0.029	0.029	0.000	0.000	0.000	0.000
80	A	86	HIS	1	0.838	0.919	18.370	-0.451	-0.451	0.000	0.000	0.000	0.000
81	A	87	MET	0	0.020	0.006	20.415	0.028	0.028	0.000	0.000	0.000	0.000
82	A	88	LEU	0	-0.037	-0.014	13.232	0.004	0.004	0.000	0.000	0.000	0.000
83	A	89	GLY	0	0.005	0.008	15.530	0.066	0.066	0.000	0.000	0.000	0.000
84	A	90	ARG	1	0.950	0.962	15.229	-0.380	-0.380	0.000	0.000	0.000	0.000
85	A	91	CYS	0	-0.043	-0.023	14.545	-0.050	-0.050	0.000	0.000	0.000	0.000
86	A	92	LEU	0	0.042	0.027	17.769	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	93	VAL	0	-0.041	-0.014	16.062	0.018	0.018	0.000	0.000	0.000	0.000
88	A	94	LEU	0	0.000	-0.005	19.436	-0.043	-0.043	0.000	0.000	0.000	0.000
89	A	95	ASP	-1	-0.797	-0.903	19.236	0.496	0.496	0.000	0.000	0.000	0.000
90	A	96	VAL	0	-0.050	-0.034	18.522	-0.040	-0.040	0.000	0.000	0.000	0.000
91	A	97	ARG	1	0.949	0.976	19.604	-0.230	-0.230	0.000	0.000	0.000	0.000
92	A	98	GLY	0	0.012	0.006	21.560	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	99	PHE	0	-0.001	-0.002	17.843	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	100	GLU	-1	-0.837	-0.931	17.914	0.435	0.435	0.000	0.000	0.000	0.000
95	A	101	GLU	-1	-0.841	-0.916	17.908	0.204	0.204	0.000	0.000	0.000	0.000
96	A	102	LEU	0	0.010	0.024	17.079	0.006	0.006	0.000	0.000	0.000	0.000
97	A	103	HIS	1	0.777	0.885	10.702	-0.718	-0.718	0.000	0.000	0.000	0.000
98	A	104	GLU	-1	-0.949	-0.987	14.421	0.264	0.264	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.766	-0.847	15.819	0.132	0.132	0.000	0.000	0.000	0.000
100	A	106	ILE	0	-0.045	-0.023	13.255	-0.035	-0.035	0.000	0.000	0.000	0.000
101	A	107	VAL	0	-0.035	-0.020	10.591	-0.040	-0.040	0.000	0.000	0.000	0.000
102	A	108	GLU	-1	-0.961	-0.980	13.008	-0.040	-0.040	0.000	0.000	0.000	0.000
103	A	109	ILE	0	-0.020	-0.009	15.812	-0.065	-0.065	0.000	0.000	0.000	0.000
104	A	110	LEU	0	0.012	-0.012	10.383	-0.065	-0.065	0.000	0.000	0.000	0.000
105	A	111	ARG	1	0.889	0.957	8.981	-0.182	-0.182	0.000	0.000	0.000	0.000
106	A	112	ARG	1	0.883	0.952	13.664	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	113	ARG	1	0.718	0.855	15.140	0.048	0.048	0.000	0.000	0.000	0.000
108	A	114	GLY	0	-0.032	-0.031	14.473	-0.033	-0.033	0.000	0.000	0.000	0.000
109	A	115	CYS	0	-0.091	-0.041	9.906	-0.135	-0.135	0.000	0.000	0.000	0.000
110	A	116	THR	0	0.009	0.008	6.889	0.210	0.210	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.034	0.004	6.256	-0.352	-0.352	0.000	0.000	0.000	0.000
112	A	118	ASP	-1	-0.813	-0.889	6.210	0.843	0.843	0.000	0.000	0.000	0.000
113	A	119	GLN	0	-0.032	-0.017	2.547	-0.895	-0.185	0.392	-0.281	-0.821	0.000
114	A	120	SER	0	0.019	0.014	6.318	-0.040	-0.040	0.000	0.000	0.000	0.000
115	A	121	ARG	1	0.852	0.928	6.238	-1.861	-1.861	0.000	0.000	0.000	0.000
116	A	122	HIS	0	0.080	0.031	10.452	0.083	0.083	0.000	0.000	0.000	0.000
117	A	123	TRP	0	0.005	0.006	9.965	0.076	0.076	0.000	0.000	0.000	0.000
118	A	124	ILE	0	-0.009	-0.012	12.060	-0.129	-0.129	0.000	0.000	0.000	0.000
119	A	125	PRO	0	-0.006	0.023	13.172	0.149	0.149	0.000	0.000	0.000	0.000
120	A	126	HIS	0	0.014	-0.002	11.619	-0.196	-0.196	0.000	0.000	0.000	0.000
121	A	127	CYS	0	0.025	0.013	15.936	0.029	0.029	0.000	0.000	0.000	0.000
122	A	128	THR	0	-0.003	0.010	15.204	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	129	VAL	0	-0.017	0.007	17.448	-0.040	-0.040	0.000	0.000	0.000	0.000
124	A	130	ALA	0	0.028	0.002	19.899	-0.034	-0.034	0.000	0.000	0.000	0.000
125	A	131	GLN	0	-0.011	0.012	15.047	0.067	0.067	0.000	0.000	0.000	0.000
126	A	132	PHE	0	-0.011	-0.010	18.772	-0.040	-0.040	0.000	0.000	0.000	0.000
127	A	133	ASP	-1	-0.869	-0.940	19.554	0.218	0.218	0.000	0.000	0.000	0.000
128	A	134	GLU	-1	-0.931	-0.970	20.879	0.165	0.165	0.000	0.000	0.000	0.000
129	A	135	GLU	-1	-0.947	-0.986	17.856	0.369	0.369	0.000	0.000	0.000	0.000
130	A	136	ARG	1	0.762	0.867	21.467	-0.187	-0.187	0.000	0.000	0.000	0.000
131	A	137	GLU	-1	-0.845	-0.904	24.456	0.167	0.167	0.000	0.000	0.000	0.000
132	A	138	THR	0	-0.009	-0.007	24.943	0.012	0.012	0.000	0.000	0.000	0.000
133	A	139	LYS	1	0.883	0.938	26.926	-0.179	-0.179	0.000	0.000	0.000	0.000
134	A	140	GLY	0	0.047	0.028	29.332	0.012	0.012	0.000	0.000	0.000	0.000
135	A	141	MET	0	-0.066	-0.029	27.155	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	142	GLN	0	0.003	-0.017	29.527	0.004	0.004	0.000	0.000	0.000	0.000
137	A	143	PHE	0	-0.008	-0.010	26.830	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	144	TYR	0	0.028	0.015	28.455	0.001	0.001	0.000	0.000	0.000	0.000
139	A	145	HIS	0	-0.048	-0.037	28.008	-0.021	-0.021	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.919	0.985	27.988	-0.156	-0.156	0.000	0.000	0.000	0.000
141	A	147	GLU	-1	-0.801	-0.887	26.769	0.169	0.169	0.000	0.000	0.000	0.000
142	A	148	PRO	0	0.002	0.005	28.316	0.008	0.008	0.000	0.000	0.000	0.000
143	A	149	PHE	0	-0.039	-0.023	22.396	0.004	0.004	0.000	0.000	0.000	0.000
144	A	150	TYR	0	0.027	0.020	27.607	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	151	LEU	0	-0.005	0.008	27.980	0.002	0.002	0.000	0.000	0.000	0.000
146	A	152	LYS	1	0.844	0.898	30.023	-0.120	-0.120	0.000	0.000	0.000	0.000
147	A	153	HIS	0	0.054	0.021	33.439	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	154	ASN	0	-0.061	-0.025	36.291	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	155	ASN	0	-0.017	-0.031	33.923	0.002	0.002	0.000	0.000	0.000	0.000
150	A	156	LEU	0	0.053	0.030	34.153	0.004	0.004	0.000	0.000	0.000	0.000
151	A	157	LEU	0	-0.040	-0.019	33.788	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	158	THR	0	-0.061	-0.015	28.959	0.002	0.002	0.000	0.000	0.000	0.000
153	A	159	ASP	-1	-0.822	-0.920	27.176	0.136	0.136	0.000	0.000	0.000	0.000
154	A	160	ALA	0	-0.010	0.011	22.943	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	161	GLY	0	0.010	-0.004	21.285	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	162	LEU	0	-0.037	-0.018	15.684	0.017	0.017	0.000	0.000	0.000	0.000
157	A	163	GLU	-1	-0.831	-0.894	15.632	0.240	0.240	0.000	0.000	0.000	0.000
158	A	164	LEU	0	-0.016	0.018	9.669	0.110	0.110	0.000	0.000	0.000	0.000
159	A	165	VAL	0	0.017	0.006	10.695	-0.095	-0.095	0.000	0.000	0.000	0.000
160	A	166	LYS	1	0.876	0.940	7.902	1.245	1.245	0.000	0.000	0.000	0.000
161	A	167	ILE	0	-0.038	-0.008	5.303	0.616	0.616	0.000	0.000	0.000	0.000

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