FMO DATABASE

FMODB ID: 82YZY

Calculation Name: 4DQZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DQZ

Chain ID: A

ChEMBL ID:

UniProt ID: A3DJ37

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	171
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1843164.218886
FMO2-HF: Nuclear repulsion	1774566.135498
FMO2-HF: Total energy	-68598.083387
FMO2-MP2: Total energy	-68796.805747

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:1:MET)

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

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.
-25.843	-14.391	15.131	-8.883	-17.699	-0.024

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.021

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	3	LEU	0	0.022	0.022	3.890	0.702	2.430	-0.011	-0.804	-0.913	0.000
4	A	4	THR	0	-0.059	-0.028	6.150	-0.567	-0.567	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.032	0.009	9.918	0.195	0.195	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.027	-0.009	13.102	-0.142	-0.142	0.000	0.000	0.000	0.000
7	A	7	TYR	0	0.010	0.013	16.698	0.041	0.041	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.012	-0.009	20.241	-0.026	-0.026	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.026	0.020	23.491	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.001	0.022	26.478	0.010	0.010	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.054	-0.009	28.145	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.053	0.017	23.121	0.018	0.018	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.017	-0.012	22.637	0.016	0.016	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.802	-0.895	23.106	0.163	0.163	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.005	-0.002	16.404	0.027	0.027	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.018	0.004	19.269	0.040	0.040	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.042	-0.019	20.599	0.017	0.017	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.028	0.011	20.404	0.028	0.028	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.003	0.002	14.401	0.054	0.054	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.086	-0.041	17.221	0.009	0.009	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.821	0.918	15.039	-0.430	-0.430	0.000	0.000	0.000	0.000
22	A	22	ASN	0	0.041	0.017	18.439	-0.033	-0.033	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.083	0.032	19.117	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.034	-0.001	20.190	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.878	0.930	20.781	-0.075	-0.075	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.031	0.025	15.756	0.035	0.035	0.000	0.000	0.000	0.000
27	A	27	GLN	0	0.000	0.006	15.094	0.040	0.040	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.008	-0.011	11.727	-0.092	-0.092	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.053	-0.016	12.019	0.025	0.025	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.750	-0.857	11.610	0.111	0.111	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.047	-0.023	9.100	0.105	0.105	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.013	-0.012	12.672	-0.145	-0.145	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.044	0.021	10.631	0.101	0.101	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.088	0.046	8.636	0.005	0.005	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.778	0.881	7.818	0.104	0.104	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.026	0.011	6.946	0.181	0.181	0.000	0.000	0.000	0.000
37	A	37	HIS	0	-0.018	-0.013	7.498	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.015	-0.013	9.196	-0.037	-0.037	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.008	-0.005	10.352	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.038	0.000	13.739	0.068	0.068	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.042	-0.006	13.650	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.790	-0.869	16.587	-0.037	-0.037	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.012	-0.017	19.176	0.041	0.041	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.011	0.007	21.850	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.003	-0.014	24.931	0.013	0.013	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.861	-0.928	26.559	0.049	0.049	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.866	0.907	18.523	0.024	0.024	0.000	0.000	0.000	0.000
48	A	48	CYS	0	-0.110	-0.017	19.732	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.015	-0.018	14.430	0.026	0.026	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.010	0.001	11.751	-0.055	-0.055	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.005	-0.024	10.038	0.009	0.009	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.009	-0.009	6.423	0.024	0.024	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.010	0.012	5.020	-0.038	-0.038	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.048	-0.037	2.385	-1.073	0.959	1.569	-1.078	-2.522	0.006
55	A	55	ASP	-1	-0.869	-0.934	2.908	-5.638	-4.037	0.145	-0.990	-0.756	-0.011
56	A	56	ILE	0	-0.023	-0.018	3.755	0.542	0.954	0.009	-0.106	-0.315	0.000
57	A	57	ASP	-1	-0.982	-0.980	6.996	-0.472	-0.472	0.000	0.000	0.000	0.000
58	A	87	SER	0	0.085	0.027	4.575	-0.277	-0.232	-0.001	-0.003	-0.042	0.000
59	A	88	PHE	0	-0.023	-0.007	4.390	0.014	0.245	-0.001	-0.015	-0.214	0.000
60	A	89	MET	0	0.071	0.039	2.096	-2.545	-3.523	6.600	-1.663	-3.959	0.015
61	A	90	SER	0	0.003	-0.007	4.921	-1.550	-1.409	0.005	-0.103	-0.044	0.001
62	A	91	VAL	0	-0.035	-0.006	8.233	-0.648	-0.648	0.000	0.000	0.000	0.000
63	A	92	ALA	0	0.034	0.018	6.389	-0.488	-0.488	0.000	0.000	0.000	0.000
64	A	93	ILE	0	0.013	-0.008	7.063	-0.534	-0.534	0.000	0.000	0.000	0.000
65	A	94	SER	0	-0.015	-0.029	9.773	-0.438	-0.438	0.000	0.000	0.000	0.000
66	A	95	ARG	1	0.813	0.908	11.510	-0.808	-0.808	0.000	0.000	0.000	0.000
67	A	96	VAL	0	-0.018	0.003	10.951	-0.186	-0.186	0.000	0.000	0.000	0.000
68	A	97	PHE	0	0.042	0.014	9.949	-0.156	-0.156	0.000	0.000	0.000	0.000
69	A	98	GLY	0	0.072	0.037	14.563	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	99	THR	0	-0.046	-0.027	16.682	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	100	ALA	0	0.062	0.055	16.731	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	101	MET	0	-0.033	-0.002	13.146	0.006	0.006	0.000	0.000	0.000	0.000
73	A	102	SER	0	-0.096	-0.058	17.506	-0.056	-0.056	0.000	0.000	0.000	0.000
74	A	103	GLY	0	0.009	-0.005	20.633	-0.046	-0.046	0.000	0.000	0.000	0.000
75	A	104	LYS	1	0.866	0.939	22.441	-0.406	-0.406	0.000	0.000	0.000	0.000
76	A	105	CYS	0	0.014	0.005	22.834	0.020	0.020	0.000	0.000	0.000	0.000
77	A	106	LYS	1	0.863	0.936	24.949	-0.193	-0.193	0.000	0.000	0.000	0.000
78	A	107	GLU	-1	-0.859	-0.930	26.837	0.189	0.189	0.000	0.000	0.000	0.000
79	A	108	LYS	1	0.837	0.904	25.797	-0.165	-0.165	0.000	0.000	0.000	0.000
80	A	109	PRO	0	0.011	0.018	26.832	0.022	0.022	0.000	0.000	0.000	0.000
81	A	110	GLU	-1	-0.811	-0.921	28.399	0.200	0.200	0.000	0.000	0.000	0.000
82	A	111	LEU	0	-0.010	-0.014	25.052	0.012	0.012	0.000	0.000	0.000	0.000
83	A	112	ALA	0	-0.019	-0.002	23.649	0.026	0.026	0.000	0.000	0.000	0.000
84	A	113	ALA	0	-0.057	-0.013	24.320	0.030	0.030	0.000	0.000	0.000	0.000
85	A	114	ILE	0	-0.013	-0.002	26.504	0.006	0.006	0.000	0.000	0.000	0.000
86	A	115	LYS	1	0.789	0.875	23.712	-0.228	-0.228	0.000	0.000	0.000	0.000
87	A	116	LEU	0	0.009	-0.001	21.911	-0.029	-0.029	0.000	0.000	0.000	0.000
88	A	117	PRO	0	0.001	-0.006	21.864	0.029	0.029	0.000	0.000	0.000	0.000
89	A	118	LEU	0	-0.047	-0.017	17.548	0.000	0.000	0.000	0.000	0.000	0.000
90	A	119	LYS	1	0.886	0.928	15.733	-0.176	-0.176	0.000	0.000	0.000	0.000
91	A	120	ALA	0	-0.013	-0.006	11.148	0.027	0.027	0.000	0.000	0.000	0.000
92	A	121	LYS	1	0.923	0.967	8.450	0.260	0.260	0.000	0.000	0.000	0.000
93	A	122	ILE	0	0.018	0.015	3.657	-0.365	0.149	0.146	-0.129	-0.530	0.001
94	A	123	MET	0	-0.012	-0.006	3.990	-0.471	-0.210	-0.001	-0.048	-0.212	0.000
95	A	124	MET	0	0.016	-0.006	2.426	-4.303	-2.233	2.115	-1.660	-2.525	-0.019
96	A	125	LEU	0	0.031	0.026	2.358	-5.399	-2.323	2.072	-1.865	-3.283	-0.016
97	A	126	PRO	0	-0.004	0.005	2.252	0.397	-0.264	2.381	-0.189	-1.531	-0.001
98	A	127	CYS	0	-0.002	0.012	5.200	0.215	0.279	-0.001	-0.002	-0.060	0.000
99	A	128	LYS	1	0.960	0.975	7.968	0.393	0.393	0.000	0.000	0.000	0.000
100	A	129	GLY	0	0.013	0.010	11.273	0.015	0.015	0.000	0.000	0.000	0.000
101	A	130	GLY	0	0.032	0.017	12.679	0.040	0.040	0.000	0.000	0.000	0.000
102	A	131	GLU	-1	-0.826	-0.922	12.257	-0.071	-0.071	0.000	0.000	0.000	0.000
103	A	132	GLU	-1	-0.908	-0.950	13.571	0.093	0.093	0.000	0.000	0.000	0.000
104	A	133	ILE	0	-0.043	-0.019	11.482	0.041	0.041	0.000	0.000	0.000	0.000
105	A	134	ILE	0	0.000	-0.001	9.201	0.088	0.088	0.000	0.000	0.000	0.000
106	A	135	TYR	0	-0.018	-0.028	12.011	0.106	0.106	0.000	0.000	0.000	0.000
107	A	136	ARG	1	0.860	0.900	15.545	-0.111	-0.111	0.000	0.000	0.000	0.000
108	A	137	LEU	0	-0.013	-0.009	10.627	0.023	0.023	0.000	0.000	0.000	0.000
109	A	138	PHE	0	-0.022	-0.010	9.389	0.113	0.113	0.000	0.000	0.000	0.000
110	A	139	GLU	-1	-0.857	-0.935	14.940	0.175	0.175	0.000	0.000	0.000	0.000
111	A	140	PRO	0	-0.067	-0.033	17.703	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	141	LEU	0	-0.075	-0.026	15.479	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	142	GLY	0	-0.020	-0.004	19.409	0.009	0.009	0.000	0.000	0.000	0.000
114	A	143	TYR	0	-0.126	-0.078	15.694	0.001	0.001	0.000	0.000	0.000	0.000
115	A	144	LYS	1	0.898	0.943	18.526	-0.135	-0.135	0.000	0.000	0.000	0.000
116	A	145	VAL	0	-0.015	-0.024	13.849	0.060	0.060	0.000	0.000	0.000	0.000
117	A	146	ASP	-1	-0.871	-0.917	14.764	0.027	0.027	0.000	0.000	0.000	0.000
118	A	147	VAL	0	-0.034	-0.022	11.480	0.063	0.063	0.000	0.000	0.000	0.000
119	A	148	GLU	-1	-0.828	-0.890	11.141	-0.549	-0.549	0.000	0.000	0.000	0.000
120	A	149	GLY	0	0.033	0.010	10.935	-0.043	-0.043	0.000	0.000	0.000	0.000
121	A	150	TYR	0	-0.083	-0.053	7.210	-0.174	-0.174	0.000	0.000	0.000	0.000
122	A	163	ARG	0	-0.049	-0.022	10.707	0.118	0.118	0.000	0.000	0.000	0.000
123	A	164	TYR	0	-0.069	-0.046	4.931	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	165	TYR	0	0.054	0.015	6.611	0.224	0.224	0.000	0.000	0.000	0.000
125	A	166	THR	0	-0.073	-0.031	6.252	-0.261	-0.261	0.000	0.000	0.000	0.000
126	A	167	VAL	0	0.028	0.019	7.807	0.027	0.027	0.000	0.000	0.000	0.000
127	A	168	SER	0	-0.023	-0.022	9.267	0.167	0.167	0.000	0.000	0.000	0.000
128	A	169	LEU	0	0.002	0.015	10.864	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	170	GLU	-1	-0.811	-0.907	14.343	0.125	0.125	0.000	0.000	0.000	0.000
130	A	171	GLY	0	0.057	0.032	17.800	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	172	GLU	-1	-0.874	-0.915	20.382	0.204	0.204	0.000	0.000	0.000	0.000
132	A	173	VAL	0	0.020	0.025	17.596	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	174	ARG	1	0.845	0.898	21.067	-0.421	-0.421	0.000	0.000	0.000	0.000
134	A	175	VAL	0	0.024	0.000	17.334	0.055	0.055	0.000	0.000	0.000	0.000
135	A	176	ARG	1	0.892	0.951	16.678	-0.311	-0.311	0.000	0.000	0.000	0.000
136	A	177	ASP	-1	-0.792	-0.868	16.576	0.558	0.558	0.000	0.000	0.000	0.000
137	A	178	LEU	0	0.058	0.042	13.104	0.090	0.090	0.000	0.000	0.000	0.000
138	A	179	LEU	0	-0.024	-0.014	11.980	0.216	0.216	0.000	0.000	0.000	0.000
139	A	180	ASN	0	0.028	0.008	11.780	0.312	0.312	0.000	0.000	0.000	0.000
140	A	181	HIS	0	0.060	0.048	13.043	0.108	0.108	0.000	0.000	0.000	0.000
141	A	182	ILE	0	0.042	0.020	7.035	0.121	0.121	0.000	0.000	0.000	0.000
142	A	183	TYR	0	-0.070	-0.035	8.152	0.409	0.409	0.000	0.000	0.000	0.000
143	A	184	VAL	0	0.001	0.006	9.557	0.081	0.081	0.000	0.000	0.000	0.000
144	A	185	LEU	0	0.017	0.010	9.842	-0.064	-0.064	0.000	0.000	0.000	0.000
145	A	186	ILE	0	0.001	0.007	3.228	-0.745	-0.039	0.102	-0.159	-0.649	0.000
146	A	187	PRO	0	-0.025	-0.028	5.671	-0.569	-0.569	0.000	0.000	0.000	0.000
147	A	188	VAL	0	-0.013	0.014	7.272	-0.267	-0.267	0.000	0.000	0.000	0.000
148	A	189	LEU	0	-0.002	0.011	6.259	-0.115	-0.115	0.000	0.000	0.000	0.000
149	A	190	ASP	-1	-1.014	-1.014	3.922	-1.670	-1.460	0.002	-0.069	-0.144	0.000
150	A	202	ILE	0	0.038	0.011	18.661	0.022	0.022	0.000	0.000	0.000	0.000
151	A	203	ASP	-1	-0.827	-0.922	19.119	0.567	0.567	0.000	0.000	0.000	0.000
152	A	204	LYS	1	0.935	0.968	13.052	-0.899	-0.899	0.000	0.000	0.000	0.000
153	A	205	LEU	0	0.051	0.024	15.834	0.053	0.053	0.000	0.000	0.000	0.000
154	A	206	PHE	0	-0.003	-0.002	17.484	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	207	GLN	0	-0.051	-0.033	18.622	0.052	0.052	0.000	0.000	0.000	0.000
156	A	208	HIS	1	0.795	0.894	15.458	-0.802	-0.802	0.000	0.000	0.000	0.000
157	A	209	GLY	0	0.090	0.050	17.104	0.048	0.048	0.000	0.000	0.000	0.000
158	A	210	GLU	-1	-0.909	-0.956	18.858	0.369	0.369	0.000	0.000	0.000	0.000
159	A	211	GLY	0	-0.022	-0.014	21.541	0.016	0.016	0.000	0.000	0.000	0.000
160	A	212	TRP	0	0.026	0.016	14.987	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	213	LEU	0	0.002	0.007	17.626	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	214	VAL	0	-0.052	-0.026	20.484	-0.022	-0.022	0.000	0.000	0.000	0.000
163	A	215	ASP	-1	-0.871	-0.947	23.790	0.252	0.252	0.000	0.000	0.000	0.000
164	A	216	HIS	0	-0.037	-0.010	16.103	-0.051	-0.051	0.000	0.000	0.000	0.000
165	A	217	PRO	0	0.025	0.008	20.546	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	218	GLU	-1	-0.799	-0.874	16.913	0.189	0.189	0.000	0.000	0.000	0.000
167	A	219	LYS	1	0.874	0.947	18.056	-0.239	-0.239	0.000	0.000	0.000	0.000
168	A	220	GLU	-1	-0.931	-0.974	19.179	0.262	0.262	0.000	0.000	0.000	0.000
169	A	221	LEU	0	-0.056	-0.010	15.261	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	222	ILE	0	-0.036	-0.020	14.021	0.034	0.034	0.000	0.000	0.000	0.000
171	A	223	THR	0	-0.090	-0.047	15.338	0.044	0.044	0.000	0.000	0.000	0.000

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