FMO DATABASE

FMODB ID: 2JJ9R

Calculation Name: 4ZWQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZWQ

Chain ID: A

ChEMBL ID:

UniProt ID: P04537

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	136
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1082371.180901
FMO2-HF: Nuclear repulsion	1026305.823802
FMO2-HF: Total energy	-56065.357098
FMO2-MP2: Total energy	-56226.493375

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-4.164	1.646	2.38	-2.829	-5.36	0.006

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.012

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	2	ARG	1	0.992	1.004	2.283	1.084	6.325	2.358	-2.672	-4.926	0.007
4	A	3	LEU	0	0.036	0.017	4.785	-1.032	-0.947	-0.001	-0.024	-0.060	0.000
5	A	4	GLU	-1	-0.899	-0.948	6.840	-1.623	-1.623	0.000	0.000	0.000	0.000
6	A	5	ASP	-1	-0.838	-0.917	6.341	-1.514	-1.514	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.048	-0.019	8.943	-0.084	-0.084	0.000	0.000	0.000	0.000
8	A	7	GLN	0	0.004	-0.012	11.026	-0.165	-0.165	0.000	0.000	0.000	0.000
9	A	8	GLU	-1	-0.835	-0.926	11.980	-0.311	-0.311	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.839	-0.900	11.151	-0.321	-0.321	0.000	0.000	0.000	0.000
11	A	10	LEU	0	0.017	-0.004	14.450	0.008	0.008	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.908	0.963	16.472	0.155	0.155	0.000	0.000	0.000	0.000
13	A	12	LYS	1	0.774	0.872	15.416	0.359	0.359	0.000	0.000	0.000	0.000
14	A	13	ASP	-1	-0.792	-0.877	16.732	-0.136	-0.136	0.000	0.000	0.000	0.000
15	A	14	VAL	0	-0.026	-0.029	19.899	0.015	0.015	0.000	0.000	0.000	0.000
16	A	15	PHE	0	-0.003	0.010	22.800	0.011	0.011	0.000	0.000	0.000	0.000
17	A	16	ILE	0	-0.012	-0.014	24.732	0.000	0.000	0.000	0.000	0.000	0.000
18	A	17	ASP	-1	-0.824	-0.884	28.046	-0.111	-0.111	0.000	0.000	0.000	0.000
19	A	18	SER	0	-0.003	-0.029	29.973	0.010	0.010	0.000	0.000	0.000	0.000
20	A	19	THR	0	-0.078	-0.056	32.955	0.006	0.006	0.000	0.000	0.000	0.000
21	A	20	LYS	1	0.904	0.957	29.945	0.101	0.101	0.000	0.000	0.000	0.000
22	A	21	LEU	0	0.116	0.073	31.358	0.000	0.000	0.000	0.000	0.000	0.000
23	A	22	GLN	0	-0.007	-0.008	32.648	0.006	0.006	0.000	0.000	0.000	0.000
24	A	23	TYR	0	0.011	0.007	24.855	0.006	0.006	0.000	0.000	0.000	0.000
25	A	24	GLU	-1	-0.795	-0.904	26.657	-0.088	-0.088	0.000	0.000	0.000	0.000
26	A	25	ALA	0	-0.037	-0.017	27.884	0.008	0.008	0.000	0.000	0.000	0.000
27	A	26	ALA	0	-0.021	-0.014	28.832	0.010	0.010	0.000	0.000	0.000	0.000
28	A	27	ASN	0	-0.035	-0.020	22.485	0.010	0.010	0.000	0.000	0.000	0.000
29	A	28	ASN	0	-0.012	0.016	23.601	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	29	VAL	0	0.028	-0.002	23.640	0.013	0.013	0.000	0.000	0.000	0.000
31	A	30	MET	0	0.010	0.002	21.063	0.017	0.017	0.000	0.000	0.000	0.000
32	A	31	LEU	0	-0.024	0.007	19.073	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	32	TYR	0	0.020	0.008	18.733	0.023	0.023	0.000	0.000	0.000	0.000
34	A	33	SER	0	0.030	0.017	19.491	0.034	0.034	0.000	0.000	0.000	0.000
35	A	34	LYS	1	0.877	0.936	14.169	0.191	0.191	0.000	0.000	0.000	0.000
36	A	35	TRP	0	0.019	-0.006	12.947	0.045	0.045	0.000	0.000	0.000	0.000
37	A	36	LEU	0	0.006	0.018	14.997	0.072	0.072	0.000	0.000	0.000	0.000
38	A	37	ASN	0	-0.005	-0.015	14.339	0.076	0.076	0.000	0.000	0.000	0.000
39	A	38	LYS	1	0.824	0.917	10.232	0.228	0.228	0.000	0.000	0.000	0.000
40	A	39	HIS	0	-0.008	-0.005	11.329	0.135	0.135	0.000	0.000	0.000	0.000
41	A	40	SER	0	0.004	-0.014	13.525	0.081	0.081	0.000	0.000	0.000	0.000
42	A	41	SER	0	-0.081	-0.069	9.203	0.050	0.050	0.000	0.000	0.000	0.000
43	A	42	ILE	0	0.032	0.030	8.154	0.127	0.127	0.000	0.000	0.000	0.000
44	A	43	LYS	1	0.956	0.976	9.619	-0.334	-0.334	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.887	0.962	10.504	-0.504	-0.504	0.000	0.000	0.000	0.000
46	A	45	GLU	-1	-0.816	-0.905	5.778	2.287	2.287	0.000	0.000	0.000	0.000
47	A	46	MET	0	0.011	0.016	9.220	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	47	LEU	0	0.017	0.026	11.771	-0.065	-0.065	0.000	0.000	0.000	0.000
49	A	48	ARG	1	0.879	0.939	7.853	-1.832	-1.832	0.000	0.000	0.000	0.000
50	A	49	ILE	0	-0.035	-0.020	7.795	-0.114	-0.114	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.932	-0.978	12.380	0.547	0.547	0.000	0.000	0.000	0.000
52	A	51	ALA	0	-0.007	0.004	15.498	-0.099	-0.099	0.000	0.000	0.000	0.000
53	A	52	GLN	0	-0.009	-0.011	12.050	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	53	LYS	1	0.903	0.960	15.873	-0.801	-0.801	0.000	0.000	0.000	0.000
55	A	54	LYS	1	0.934	0.963	17.560	-0.543	-0.543	0.000	0.000	0.000	0.000
56	A	55	VAL	0	0.006	0.008	19.878	-0.056	-0.056	0.000	0.000	0.000	0.000
57	A	56	ALA	0	-0.006	0.001	18.404	-0.038	-0.038	0.000	0.000	0.000	0.000
58	A	57	LEU	0	0.014	-0.004	20.470	-0.040	-0.040	0.000	0.000	0.000	0.000
59	A	58	LYS	1	0.947	0.990	22.639	-0.336	-0.336	0.000	0.000	0.000	0.000
60	A	59	ALA	0	0.005	-0.010	23.103	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	60	ARG	1	0.893	0.941	22.190	-0.357	-0.357	0.000	0.000	0.000	0.000
62	A	61	LEU	0	-0.011	0.003	25.353	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	62	ASP	-1	-0.914	-0.962	28.058	0.235	0.235	0.000	0.000	0.000	0.000
64	A	63	TYR	0	-0.004	-0.007	27.668	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	64	TYR	0	-0.052	-0.065	25.276	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	65	SER	0	-0.115	-0.054	30.830	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	66	GLY	0	0.031	0.014	33.030	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.878	0.947	33.154	-0.203	-0.203	0.000	0.000	0.000	0.000
69	A	68	GLY	0	-0.049	-0.008	30.689	0.005	0.005	0.000	0.000	0.000	0.000
70	A	69	ASP	-1	-0.883	-0.954	31.340	0.158	0.158	0.000	0.000	0.000	0.000
71	A	70	GLY	0	-0.039	-0.020	29.706	0.006	0.006	0.000	0.000	0.000	0.000
72	A	71	ASP	-1	-0.950	-0.969	28.393	0.183	0.183	0.000	0.000	0.000	0.000
73	A	72	GLU	-1	-0.974	-0.986	26.694	0.218	0.218	0.000	0.000	0.000	0.000
74	A	73	PHE	0	-0.015	-0.017	30.400	0.007	0.007	0.000	0.000	0.000	0.000
75	A	74	SER	0	-0.059	-0.005	31.341	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	75	MET	0	0.021	-0.007	32.984	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	76	ASP	-1	-0.959	-0.982	34.302	0.136	0.136	0.000	0.000	0.000	0.000
78	A	77	ARG	1	0.855	0.941	36.119	-0.128	-0.128	0.000	0.000	0.000	0.000
79	A	78	TYR	0	0.070	0.044	31.453	0.000	0.000	0.000	0.000	0.000	0.000
80	A	79	GLU	-1	-0.924	-0.971	35.316	0.139	0.139	0.000	0.000	0.000	0.000
81	A	80	LYS	1	0.928	0.938	34.811	-0.153	-0.153	0.000	0.000	0.000	0.000
82	A	81	SER	0	-0.063	-0.037	34.241	0.013	0.013	0.000	0.000	0.000	0.000
83	A	82	GLU	-1	-0.774	-0.869	33.548	0.170	0.170	0.000	0.000	0.000	0.000
84	A	83	MET	0	0.002	0.002	30.263	0.021	0.021	0.000	0.000	0.000	0.000
85	A	84	LYS	1	0.937	0.972	27.284	-0.273	-0.273	0.000	0.000	0.000	0.000
86	A	85	THR	0	0.002	-0.009	26.843	0.028	0.028	0.000	0.000	0.000	0.000
87	A	86	VAL	0	0.035	0.037	26.936	0.017	0.017	0.000	0.000	0.000	0.000
88	A	87	LEU	0	0.002	-0.009	24.475	0.019	0.019	0.000	0.000	0.000	0.000
89	A	88	SER	0	-0.057	-0.030	22.256	0.044	0.044	0.000	0.000	0.000	0.000
90	A	89	ALA	0	-0.019	-0.004	21.446	0.039	0.039	0.000	0.000	0.000	0.000
91	A	90	ASP	-1	-0.745	-0.843	21.685	0.379	0.379	0.000	0.000	0.000	0.000
92	A	91	LYS	1	1.010	1.002	18.760	-0.229	-0.229	0.000	0.000	0.000	0.000
93	A	92	ASP	-1	-0.840	-0.919	17.339	0.578	0.578	0.000	0.000	0.000	0.000
94	A	93	VAL	0	0.004	-0.002	16.588	0.111	0.111	0.000	0.000	0.000	0.000
95	A	94	LEU	0	0.050	0.035	17.026	0.082	0.082	0.000	0.000	0.000	0.000
96	A	95	LYS	1	0.866	0.978	12.332	-0.579	-0.579	0.000	0.000	0.000	0.000
97	A	96	VAL	0	-0.019	-0.021	12.398	0.219	0.219	0.000	0.000	0.000	0.000
98	A	97	ASP	-1	-0.865	-0.923	12.867	0.856	0.856	0.000	0.000	0.000	0.000
99	A	98	THR	0	0.020	-0.019	11.320	0.038	0.038	0.000	0.000	0.000	0.000
100	A	99	SER	0	-0.053	-0.036	8.774	0.284	0.284	0.000	0.000	0.000	0.000
101	A	100	LEU	0	-0.021	-0.028	9.372	0.186	0.186	0.000	0.000	0.000	0.000
102	A	101	GLN	0	-0.034	-0.034	11.862	0.007	0.007	0.000	0.000	0.000	0.000
103	A	102	TYR	0	-0.053	-0.015	4.883	-0.770	-0.770	0.000	0.000	0.000	0.000
104	A	103	TRP	0	0.031	-0.006	3.320	-0.268	0.216	0.023	-0.133	-0.374	-0.001
105	A	104	GLY	0	0.063	0.030	8.934	-0.195	-0.195	0.000	0.000	0.000	0.000
106	A	105	ILE	0	0.084	0.062	11.419	-0.126	-0.126	0.000	0.000	0.000	0.000
107	A	106	LEU	0	-0.050	-0.021	5.890	-0.176	-0.176	0.000	0.000	0.000	0.000
108	A	107	LEU	0	-0.035	-0.030	10.344	-0.217	-0.217	0.000	0.000	0.000	0.000
109	A	108	ASP	-1	-0.921	-0.967	12.676	0.512	0.512	0.000	0.000	0.000	0.000
110	A	109	PHE	0	-0.036	-0.018	12.870	-0.113	-0.113	0.000	0.000	0.000	0.000
111	A	110	CYS	0	-0.034	-0.006	12.463	-0.139	-0.139	0.000	0.000	0.000	0.000
112	A	111	SER	0	0.035	0.017	15.373	-0.082	-0.082	0.000	0.000	0.000	0.000
113	A	112	GLY	0	0.057	0.040	18.100	-0.048	-0.048	0.000	0.000	0.000	0.000
114	A	113	ALA	0	-0.033	-0.026	16.596	-0.048	-0.048	0.000	0.000	0.000	0.000
115	A	114	LEU	0	-0.044	-0.038	17.968	-0.049	-0.049	0.000	0.000	0.000	0.000
116	A	115	ASP	-1	-0.889	-0.935	20.523	0.170	0.170	0.000	0.000	0.000	0.000
117	A	116	ALA	0	0.014	0.024	21.925	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	117	ILE	0	0.025	0.013	19.552	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	118	LYS	1	0.856	0.924	23.581	-0.181	-0.181	0.000	0.000	0.000	0.000
120	A	119	SER	0	-0.054	-0.031	25.605	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	120	ARG	1	0.849	0.931	24.423	0.035	0.035	0.000	0.000	0.000	0.000
122	A	121	GLY	0	-0.003	-0.011	27.581	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	122	PHE	0	-0.033	-0.028	29.380	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	123	ALA	0	0.041	0.034	30.592	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	124	ILE	0	-0.005	-0.008	28.406	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	125	LYS	1	0.915	0.948	32.592	-0.028	-0.028	0.000	0.000	0.000	0.000
127	A	126	HIS	0	0.088	0.044	35.383	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	127	ILE	0	-0.008	0.008	33.780	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	128	GLN	0	-0.052	-0.039	35.266	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	129	ASP	-1	-0.876	-0.936	38.465	0.003	0.003	0.000	0.000	0.000	0.000
131	A	130	MET	0	-0.088	-0.052	37.985	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	131	ARG	1	0.939	0.980	37.866	0.036	0.036	0.000	0.000	0.000	0.000
133	A	132	ALA	0	0.002	0.004	43.399	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	133	PHE	0	-0.060	-0.019	45.595	0.002	0.002	0.000	0.000	0.000	0.000
135	A	134	GLU	-1	-0.933	-0.961	44.939	-0.024	-0.024	0.000	0.000	0.000	0.000
136	A	135	ALA	0	-0.104	-0.044	47.468	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)