FMO DATABASE

FMODB ID: M31ZZ

Calculation Name: 4HQB-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HQB

Chain ID: D

ChEMBL ID:

UniProt ID: Q9RY80

Base Structure: X-ray

Registration Date: 2023-06-19

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	109
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-866559.42109
FMO2-HF: Nuclear repulsion	823276.705834
FMO2-HF: Total energy	-43282.715256
FMO2-MP2: Total energy	-43411.914674

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(D:1:MET)

Summations of interaction energy for fragment #1(D: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.
-9.684	-0.893	3.857	-5.109	-7.54	-0.035

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : 0.006

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	D	3	GLN	0	-0.057	-0.046	2.337	-4.689	-1.030	2.635	-2.574	-3.720	-0.011
4	D	4	ILE	0	0.010	0.014	4.525	0.367	0.446	-0.001	-0.020	-0.059	0.000
5	D	5	GLU	-1	-0.819	-0.867	8.341	-0.639	-0.639	0.000	0.000	0.000	0.000
6	D	6	PHE	0	0.004	-0.001	11.131	0.060	0.060	0.000	0.000	0.000	0.000
7	D	7	ILE	0	-0.006	0.017	14.213	0.024	0.024	0.000	0.000	0.000	0.000
8	D	8	THR	0	0.045	0.005	17.084	0.006	0.006	0.000	0.000	0.000	0.000
9	D	9	ASP	-1	-0.815	-0.909	19.088	-0.256	-0.256	0.000	0.000	0.000	0.000
10	D	10	LEU	0	-0.038	-0.022	22.495	0.016	0.016	0.000	0.000	0.000	0.000
11	D	11	GLY	0	-0.011	0.002	21.999	0.013	0.013	0.000	0.000	0.000	0.000
12	D	12	ALA	0	-0.010	0.008	18.775	-0.006	-0.006	0.000	0.000	0.000	0.000
13	D	13	ARG	1	0.833	0.876	13.739	0.502	0.502	0.000	0.000	0.000	0.000
14	D	14	VAL	0	0.011	0.000	12.231	0.027	0.027	0.000	0.000	0.000	0.000
15	D	15	THR	0	0.016	0.011	6.940	0.013	0.013	0.000	0.000	0.000	0.000
16	D	16	VAL	0	-0.027	-0.005	8.207	0.118	0.118	0.000	0.000	0.000	0.000
17	D	17	ASN	0	0.030	0.011	3.151	-1.464	-0.614	0.161	-0.263	-0.747	-0.002
18	D	18	VAL	0	-0.017	-0.010	3.578	0.672	1.050	0.001	-0.071	-0.308	0.000
19	D	19	GLU	-1	-0.818	-0.899	2.758	-4.365	-2.051	0.894	-1.398	-1.810	-0.014
20	D	20	HIS	0	0.000	-0.023	3.058	-0.240	1.255	0.168	-0.779	-0.885	-0.008
21	D	21	GLU	-1	-0.867	-0.929	4.778	-1.515	-1.499	-0.001	-0.004	-0.011	0.000
22	D	22	SER	0	-0.021	-0.007	6.849	0.177	0.177	0.000	0.000	0.000	0.000
23	D	23	ARG	1	0.888	0.937	8.409	0.207	0.207	0.000	0.000	0.000	0.000
24	D	24	LEU	0	0.020	0.019	8.256	0.014	0.014	0.000	0.000	0.000	0.000
25	D	25	LEU	0	0.010	0.001	9.800	0.082	0.082	0.000	0.000	0.000	0.000
26	D	26	ASP	-1	-0.840	-0.926	12.768	-0.352	-0.352	0.000	0.000	0.000	0.000
27	D	27	VAL	0	0.004	-0.001	8.828	0.079	0.079	0.000	0.000	0.000	0.000
28	D	28	GLN	0	-0.027	-0.027	12.180	-0.011	-0.011	0.000	0.000	0.000	0.000
29	D	29	ARG	1	0.795	0.885	14.781	0.411	0.411	0.000	0.000	0.000	0.000
30	D	30	HIS	0	-0.100	-0.047	14.287	0.099	0.099	0.000	0.000	0.000	0.000
31	D	31	TYR	0	0.033	0.012	11.739	0.070	0.070	0.000	0.000	0.000	0.000
32	D	32	GLY	0	0.040	0.037	16.691	0.038	0.038	0.000	0.000	0.000	0.000
33	D	33	ARG	1	0.909	0.940	18.338	0.329	0.329	0.000	0.000	0.000	0.000
34	D	34	LEU	0	-0.050	-0.006	18.625	0.035	0.035	0.000	0.000	0.000	0.000
35	D	35	GLY	0	-0.044	-0.019	21.769	0.014	0.014	0.000	0.000	0.000	0.000
36	D	36	TRP	0	-0.053	-0.026	14.256	-0.015	-0.015	0.000	0.000	0.000	0.000
37	D	37	THR	0	-0.001	0.004	18.402	0.004	0.004	0.000	0.000	0.000	0.000
38	D	38	SER	0	-0.025	-0.022	13.063	-0.036	-0.036	0.000	0.000	0.000	0.000
39	D	39	GLY	0	0.011	0.011	15.708	0.015	0.015	0.000	0.000	0.000	0.000
40	D	40	GLU	-1	-0.897	-0.953	17.378	-0.320	-0.320	0.000	0.000	0.000	0.000
41	D	41	ILE	0	-0.059	-0.016	21.217	-0.011	-0.011	0.000	0.000	0.000	0.000
42	D	42	PRO	0	0.001	0.005	22.959	0.011	0.011	0.000	0.000	0.000	0.000
43	D	43	SER	0	0.025	-0.001	25.250	0.012	0.012	0.000	0.000	0.000	0.000
44	D	44	GLY	0	0.024	0.018	28.753	0.009	0.009	0.000	0.000	0.000	0.000
45	D	45	GLY	0	-0.039	-0.015	28.253	0.015	0.015	0.000	0.000	0.000	0.000
46	D	46	TYR	0	0.003	-0.013	20.948	-0.001	-0.001	0.000	0.000	0.000	0.000
47	D	47	GLN	0	-0.028	-0.014	25.577	0.029	0.029	0.000	0.000	0.000	0.000
48	D	48	PHE	0	0.005	0.003	22.577	-0.019	-0.019	0.000	0.000	0.000	0.000
49	D	49	PRO	0	0.031	0.009	26.133	0.016	0.016	0.000	0.000	0.000	0.000
50	D	50	ILE	0	-0.017	-0.011	29.279	-0.002	-0.002	0.000	0.000	0.000	0.000
51	D	51	GLU	-1	-0.785	-0.875	30.451	-0.139	-0.139	0.000	0.000	0.000	0.000
52	D	52	ASN	0	0.032	0.014	25.255	0.002	0.002	0.000	0.000	0.000	0.000
53	D	53	GLU	-1	-0.763	-0.817	28.792	-0.151	-0.151	0.000	0.000	0.000	0.000
54	D	54	ALA	0	-0.034	-0.013	30.943	-0.001	-0.001	0.000	0.000	0.000	0.000
55	D	55	ASP	-1	-0.790	-0.902	28.273	-0.164	-0.164	0.000	0.000	0.000	0.000
56	D	56	PHE	0	0.010	0.005	22.983	-0.010	-0.010	0.000	0.000	0.000	0.000
57	D	57	ASP	-1	-0.752	-0.841	21.045	-0.291	-0.291	0.000	0.000	0.000	0.000
58	D	58	TRP	0	0.006	-0.017	22.455	-0.033	-0.033	0.000	0.000	0.000	0.000
59	D	59	SER	0	-0.033	-0.030	20.659	-0.023	-0.023	0.000	0.000	0.000	0.000
60	D	60	LEU	0	-0.014	-0.005	17.094	-0.041	-0.041	0.000	0.000	0.000	0.000
61	D	61	ILE	0	-0.036	-0.010	18.178	-0.047	-0.047	0.000	0.000	0.000	0.000
62	D	62	GLY	0	0.042	0.025	20.238	0.010	0.010	0.000	0.000	0.000	0.000
63	D	63	ALA	0	-0.090	-0.045	21.043	0.027	0.027	0.000	0.000	0.000	0.000
64	D	64	ARG	1	0.977	0.986	24.656	0.180	0.180	0.000	0.000	0.000	0.000
65	D	65	LYS	1	0.900	0.964	27.460	0.164	0.164	0.000	0.000	0.000	0.000
66	D	66	TRP	0	-0.027	-0.023	30.678	0.000	0.000	0.000	0.000	0.000	0.000
67	D	67	LYS	1	0.851	0.924	33.996	0.106	0.106	0.000	0.000	0.000	0.000
68	D	68	SER	0	-0.007	0.003	37.350	0.004	0.004	0.000	0.000	0.000	0.000
69	D	69	PRO	0	-0.016	-0.009	40.710	0.000	0.000	0.000	0.000	0.000	0.000
70	D	70	GLU	-1	-0.901	-0.954	43.074	-0.072	-0.072	0.000	0.000	0.000	0.000
71	D	71	GLY	0	-0.019	-0.005	43.372	0.002	0.002	0.000	0.000	0.000	0.000
72	D	72	GLU	-1	-0.908	-0.953	39.625	-0.115	-0.115	0.000	0.000	0.000	0.000
73	D	73	GLU	-1	-0.873	-0.931	35.721	-0.120	-0.120	0.000	0.000	0.000	0.000
74	D	74	LEU	0	-0.021	-0.022	34.859	-0.003	-0.003	0.000	0.000	0.000	0.000
75	D	75	VAL	0	0.003	0.004	28.463	-0.005	-0.005	0.000	0.000	0.000	0.000
76	D	76	ILE	0	-0.070	-0.025	29.122	0.006	0.006	0.000	0.000	0.000	0.000
77	D	77	HIS	0	0.056	0.010	22.404	0.012	0.012	0.000	0.000	0.000	0.000
78	D	78	ARG	1	0.882	0.920	20.289	0.349	0.349	0.000	0.000	0.000	0.000
79	D	79	GLY	0	0.017	0.021	26.231	0.011	0.011	0.000	0.000	0.000	0.000
80	D	80	HIS	0	-0.063	-0.023	29.474	0.023	0.023	0.000	0.000	0.000	0.000
81	D	81	ALA	0	0.024	0.004	30.833	-0.008	-0.008	0.000	0.000	0.000	0.000
82	D	82	TYR	0	-0.050	-0.026	28.550	0.008	0.008	0.000	0.000	0.000	0.000
83	D	83	ARG	1	1.036	1.021	33.717	0.114	0.114	0.000	0.000	0.000	0.000
84	D	84	ARG	1	0.818	0.872	35.487	0.132	0.132	0.000	0.000	0.000	0.000
85	D	101	ILE	0	-0.011	-0.005	34.487	0.003	0.003	0.000	0.000	0.000	0.000
86	D	102	LYS	1	0.947	0.980	33.629	0.131	0.131	0.000	0.000	0.000	0.000
87	D	103	TYR	0	0.023	0.002	31.232	0.007	0.007	0.000	0.000	0.000	0.000
88	D	104	SER	0	-0.044	-0.032	32.437	-0.008	-0.008	0.000	0.000	0.000	0.000
89	D	105	ARG	1	0.911	0.967	30.405	0.183	0.183	0.000	0.000	0.000	0.000
90	D	106	GLY	0	0.024	0.022	36.302	0.001	0.001	0.000	0.000	0.000	0.000
91	D	107	ALA	0	0.036	0.018	35.435	-0.006	-0.006	0.000	0.000	0.000	0.000
92	D	126	VAL	0	0.030	0.022	31.414	0.002	0.002	0.000	0.000	0.000	0.000
93	D	127	SER	0	-0.051	-0.072	31.099	0.009	0.009	0.000	0.000	0.000	0.000
94	D	128	LEU	0	-0.009	0.025	25.624	-0.006	-0.006	0.000	0.000	0.000	0.000
95	D	129	ALA	0	0.012	-0.004	27.266	-0.019	-0.019	0.000	0.000	0.000	0.000
96	D	130	ILE	0	-0.032	-0.011	28.974	0.021	0.021	0.000	0.000	0.000	0.000
97	D	131	PHE	0	0.016	0.023	27.618	-0.011	-0.011	0.000	0.000	0.000	0.000
98	D	132	ARG	1	0.937	0.946	31.542	0.140	0.140	0.000	0.000	0.000	0.000
99	D	133	GLY	0	0.027	0.029	32.122	-0.007	-0.007	0.000	0.000	0.000	0.000
100	D	134	GLY	0	0.042	0.015	29.827	-0.007	-0.007	0.000	0.000	0.000	0.000
101	D	135	LYS	1	0.904	0.923	28.688	0.148	0.148	0.000	0.000	0.000	0.000
102	D	136	ARG	1	0.758	0.852	27.187	0.144	0.144	0.000	0.000	0.000	0.000
103	D	137	GLN	0	-0.015	-0.001	22.313	-0.026	-0.026	0.000	0.000	0.000	0.000
104	D	138	GLU	-1	-0.798	-0.894	22.874	-0.180	-0.180	0.000	0.000	0.000	0.000
105	D	139	ARG	1	0.885	0.930	17.129	0.358	0.358	0.000	0.000	0.000	0.000
106	D	140	TYR	0	0.005	-0.005	18.783	-0.035	-0.035	0.000	0.000	0.000	0.000
107	D	141	ALA	0	0.021	0.030	21.660	0.002	0.002	0.000	0.000	0.000	0.000
108	D	142	VAL	0	-0.014	-0.005	22.288	-0.024	-0.024	0.000	0.000	0.000	0.000
109	D	143	PRO	0	-0.028	0.002	19.977	0.026	0.026	0.000	0.000	0.000	0.000

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