FMO DATABASE

FMODB ID: M3L7Z

Calculation Name: 4HBR-A-Xray372

Preferred Name:
Warning: Undefined array key "pref_name" in /home/FMODBwui_src/fmodbwui/detail.php on line 446

Target Type:
Warning: Undefined array key "target_type" in /home/FMODBwui_src/fmodbwui/detail.php on line 447

Ligand Name:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

ligand 3-letter code:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

PDB ID: 4HBR

Chain ID: A

ChEMBL ID:
Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

UniProt ID:
Warning: Undefined array key "Uniprot" in /home/FMODBwui_src/fmodbwui/detail.php on line 453

Warning: Undefined array key "Uniprot" in /home/FMODBwui_src/fmodbwui/detail.php on line 453

Base Structure: X-ray

Registration Date: 2023-03-14

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	140
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1257421.336343
FMO2-HF: Nuclear repulsion	1202106.56975
FMO2-HF: Total energy	-55314.766593
FMO2-MP2: Total energy	-55476.181551

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:GLY)

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

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.
-9.491	-6.963	5.893	-4.537	-3.885	-0.031

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.023

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	23	TYR	0	-0.048	-0.030	3.860	-0.162	1.582	-0.012	-1.058	-0.674	0.005
4	A	24	ALA	0	0.052	0.021	6.478	-0.007	-0.007	0.000	0.000	0.000	0.000
5	A	25	PRO	0	0.005	0.023	8.474	0.102	0.102	0.000	0.000	0.000	0.000
6	A	26	ASP	-1	-0.859	-0.933	10.501	-0.382	-0.382	0.000	0.000	0.000	0.000
7	A	27	SER	0	-0.012	-0.002	11.486	0.007	0.007	0.000	0.000	0.000	0.000
8	A	28	VAL	0	0.055	0.020	10.788	0.042	0.042	0.000	0.000	0.000	0.000
9	A	29	GLN	0	-0.016	-0.008	5.792	-0.116	-0.116	0.000	0.000	0.000	0.000
10	A	30	ILE	0	-0.041	-0.023	9.679	0.123	0.123	0.000	0.000	0.000	0.000
11	A	31	ALA	0	-0.018	-0.006	12.990	0.063	0.063	0.000	0.000	0.000	0.000
12	A	32	LEU	0	-0.008	0.002	8.243	0.060	0.060	0.000	0.000	0.000	0.000
13	A	33	LYS	1	0.848	0.916	10.546	-0.086	-0.086	0.000	0.000	0.000	0.000
14	A	34	LYS	1	0.905	0.949	12.542	0.229	0.229	0.000	0.000	0.000	0.000
15	A	35	MET	0	-0.017	0.016	14.980	0.045	0.045	0.000	0.000	0.000	0.000
16	A	36	TYR	0	0.053	0.029	12.469	0.008	0.008	0.000	0.000	0.000	0.000
17	A	37	PRO	0	0.040	0.023	12.765	0.018	0.018	0.000	0.000	0.000	0.000
18	A	38	THR	0	0.004	0.000	13.724	0.060	0.060	0.000	0.000	0.000	0.000
19	A	39	ALA	0	0.009	0.025	9.263	0.069	0.069	0.000	0.000	0.000	0.000
20	A	40	ALA	0	-0.022	-0.032	7.707	0.117	0.117	0.000	0.000	0.000	0.000
21	A	41	GLY	0	0.002	-0.005	5.316	-0.218	-0.218	0.000	0.000	0.000	0.000
22	A	42	ILE	0	-0.043	-0.003	4.128	-0.255	0.047	-0.001	-0.134	-0.168	0.000
23	A	43	ALA	0	0.040	0.037	1.961	-8.625	-9.224	5.849	-2.899	-2.351	-0.038
24	A	44	TRP	0	-0.018	-0.018	2.932	1.057	2.138	0.057	-0.446	-0.692	0.002
25	A	45	SER	0	-0.012	-0.012	5.407	0.077	0.077	0.000	0.000	0.000	0.000
26	A	46	GLN	0	0.042	0.012	8.750	0.133	0.133	0.000	0.000	0.000	0.000
27	A	47	ASP	-1	-0.762	-0.852	12.480	-0.563	-0.563	0.000	0.000	0.000	0.000
28	A	48	LYS	1	0.838	0.896	15.743	0.549	0.549	0.000	0.000	0.000	0.000
29	A	49	ALA	0	-0.005	-0.002	17.579	-0.039	-0.039	0.000	0.000	0.000	0.000
30	A	50	TYR	0	-0.007	0.003	15.932	0.020	0.020	0.000	0.000	0.000	0.000
31	A	51	TYR	0	0.010	-0.009	10.013	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	52	VAL	0	-0.037	-0.025	10.484	0.173	0.173	0.000	0.000	0.000	0.000
33	A	53	ALA	0	-0.003	0.011	7.287	-0.502	-0.502	0.000	0.000	0.000	0.000
34	A	54	ASP	-1	-0.855	-0.948	6.903	-0.624	-0.624	0.000	0.000	0.000	0.000
35	A	55	PHE	0	0.000	-0.017	6.700	-0.377	-0.377	0.000	0.000	0.000	0.000
36	A	56	VAL	0	0.077	0.052	8.802	0.081	0.081	0.000	0.000	0.000	0.000
37	A	57	MET	0	-0.075	-0.045	11.964	0.065	0.065	0.000	0.000	0.000	0.000
38	A	58	ASN	0	-0.052	-0.039	14.511	0.014	0.014	0.000	0.000	0.000	0.000
39	A	59	GLY	0	0.012	0.017	16.675	0.013	0.013	0.000	0.000	0.000	0.000
40	A	60	PHE	0	0.031	0.031	17.086	0.006	0.006	0.000	0.000	0.000	0.000
41	A	61	ASP	-1	-0.842	-0.912	13.344	-0.320	-0.320	0.000	0.000	0.000	0.000
42	A	62	THR	0	-0.046	-0.031	12.443	0.050	0.050	0.000	0.000	0.000	0.000
43	A	63	ARG	1	0.762	0.879	11.201	0.502	0.502	0.000	0.000	0.000	0.000
44	A	64	VAL	0	-0.051	-0.033	11.736	0.161	0.161	0.000	0.000	0.000	0.000
45	A	65	TRP	0	-0.011	-0.008	12.124	-0.195	-0.195	0.000	0.000	0.000	0.000
46	A	66	PHE	0	0.011	-0.019	11.268	0.111	0.111	0.000	0.000	0.000	0.000
47	A	67	THR	0	-0.004	-0.023	15.428	-0.071	-0.071	0.000	0.000	0.000	0.000
48	A	68	PRO	0	-0.006	-0.022	15.086	-0.060	-0.060	0.000	0.000	0.000	0.000
49	A	69	ASP	-1	-0.922	-0.958	15.887	-0.372	-0.372	0.000	0.000	0.000	0.000
50	A	70	ALA	0	-0.074	-0.028	15.376	0.033	0.033	0.000	0.000	0.000	0.000
51	A	71	GLU	-1	-0.833	-0.886	16.371	-0.311	-0.311	0.000	0.000	0.000	0.000
52	A	72	TRP	0	-0.039	-0.021	16.644	-0.056	-0.056	0.000	0.000	0.000	0.000
53	A	73	VAL	0	0.004	-0.010	17.730	0.048	0.048	0.000	0.000	0.000	0.000
54	A	74	MET	0	-0.023	0.000	17.908	0.058	0.058	0.000	0.000	0.000	0.000
55	A	75	LYS	1	0.827	0.918	16.297	0.276	0.276	0.000	0.000	0.000	0.000
56	A	76	GLN	0	0.015	-0.018	16.153	0.015	0.015	0.000	0.000	0.000	0.000
57	A	77	THR	0	0.013	0.013	15.962	-0.047	-0.047	0.000	0.000	0.000	0.000
58	A	78	ASP	-1	-0.778	-0.850	16.322	-0.383	-0.383	0.000	0.000	0.000	0.000
59	A	79	TRP	0	0.015	-0.007	18.880	0.007	0.007	0.000	0.000	0.000	0.000
60	A	80	GLU	-1	-0.945	-0.943	20.007	-0.116	-0.116	0.000	0.000	0.000	0.000
61	A	81	THR	0	-0.077	-0.072	22.901	0.002	0.002	0.000	0.000	0.000	0.000
62	A	82	LEU	0	-0.015	-0.030	26.603	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	83	ASP	-1	-0.893	-0.929	28.888	-0.076	-0.076	0.000	0.000	0.000	0.000
64	A	84	GLU	-1	-0.858	-0.920	24.913	-0.095	-0.095	0.000	0.000	0.000	0.000
65	A	85	VAL	0	-0.084	-0.024	27.323	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	86	PRO	0	-0.002	-0.011	28.912	0.011	0.011	0.000	0.000	0.000	0.000
67	A	87	ALA	0	0.056	0.017	32.098	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	88	ALA	0	-0.025	-0.002	35.387	0.003	0.003	0.000	0.000	0.000	0.000
69	A	89	VAL	0	0.009	0.003	30.599	0.001	0.001	0.000	0.000	0.000	0.000
70	A	90	PHE	0	-0.009	0.017	32.732	0.000	0.000	0.000	0.000	0.000	0.000
71	A	91	ASN	0	-0.006	-0.019	34.421	0.004	0.004	0.000	0.000	0.000	0.000
72	A	92	ALA	0	-0.006	0.001	35.708	0.003	0.003	0.000	0.000	0.000	0.000
73	A	93	PHE	0	0.027	0.005	32.115	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	94	ALA	0	0.009	0.010	35.431	0.003	0.003	0.000	0.000	0.000	0.000
75	A	95	ALA	0	-0.028	-0.006	38.119	0.005	0.005	0.000	0.000	0.000	0.000
76	A	96	SER	0	-0.038	-0.019	36.718	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	97	GLU	-1	-0.905	-0.943	37.824	-0.095	-0.095	0.000	0.000	0.000	0.000
78	A	98	PHE	0	-0.020	-0.025	34.113	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	99	SER	0	-0.015	0.012	35.258	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	100	ASP	-1	-0.848	-0.904	37.387	-0.076	-0.076	0.000	0.000	0.000	0.000
81	A	101	GLY	0	-0.030	-0.013	34.114	0.002	0.002	0.000	0.000	0.000	0.000
82	A	102	VAL	0	-0.021	-0.021	29.166	0.001	0.001	0.000	0.000	0.000	0.000
83	A	103	VAL	0	0.003	-0.002	27.075	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	104	GLN	0	-0.041	-0.028	24.411	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	105	ASN	0	0.037	0.008	19.508	0.011	0.011	0.000	0.000	0.000	0.000
86	A	106	VAL	0	-0.026	-0.003	22.891	0.009	0.009	0.000	0.000	0.000	0.000
87	A	107	THR	0	-0.024	-0.022	19.207	0.001	0.001	0.000	0.000	0.000	0.000
88	A	108	TRP	0	0.012	0.020	21.530	0.018	0.018	0.000	0.000	0.000	0.000
89	A	109	VAL	0	0.002	-0.007	20.557	-0.040	-0.040	0.000	0.000	0.000	0.000
90	A	110	GLN	0	-0.028	-0.020	20.866	0.025	0.025	0.000	0.000	0.000	0.000
91	A	111	PHE	0	0.035	0.009	21.044	-0.041	-0.041	0.000	0.000	0.000	0.000
92	A	112	PRO	0	-0.026	-0.002	21.626	0.020	0.020	0.000	0.000	0.000	0.000
93	A	113	GLU	-1	-0.895	-0.948	23.841	-0.186	-0.186	0.000	0.000	0.000	0.000
94	A	114	TRP	0	-0.092	-0.041	24.735	0.010	0.010	0.000	0.000	0.000	0.000
95	A	115	GLN	0	0.009	-0.006	27.296	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	116	PRO	0	-0.009	0.012	25.546	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	117	ILE	0	-0.040	-0.032	25.440	0.017	0.017	0.000	0.000	0.000	0.000
98	A	118	VAL	0	0.009	0.015	25.208	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	119	ALA	0	-0.014	-0.009	23.553	0.008	0.008	0.000	0.000	0.000	0.000
100	A	120	ILE	0	0.021	0.013	25.280	0.001	0.001	0.000	0.000	0.000	0.000
101	A	121	GLN	0	-0.001	-0.007	22.034	0.008	0.008	0.000	0.000	0.000	0.000
102	A	122	VAL	0	0.018	0.013	26.640	0.008	0.008	0.000	0.000	0.000	0.000
103	A	123	GLY	0	-0.001	0.005	29.473	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	124	LYS	1	0.826	0.876	30.817	0.093	0.093	0.000	0.000	0.000	0.000
105	A	125	PRO	0	0.043	0.016	33.268	0.001	0.001	0.000	0.000	0.000	0.000
106	A	126	ASN	0	0.008	-0.010	34.651	0.002	0.002	0.000	0.000	0.000	0.000
107	A	127	MET	0	-0.031	0.006	36.781	0.000	0.000	0.000	0.000	0.000	0.000
108	A	128	GLN	0	-0.037	-0.020	34.331	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	129	MET	0	0.005	0.031	32.753	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	130	LYS	1	0.856	0.930	23.579	0.209	0.209	0.000	0.000	0.000	0.000
111	A	131	TYR	0	-0.001	-0.016	30.162	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	132	GLN	0	0.029	0.008	24.315	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	133	ILE	0	-0.028	-0.013	28.599	0.007	0.007	0.000	0.000	0.000	0.000
114	A	134	LEU	0	-0.014	0.006	25.868	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	135	PHE	0	0.033	0.004	29.302	0.013	0.013	0.000	0.000	0.000	0.000
116	A	136	THR	0	0.062	0.032	29.790	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	137	PRO	0	0.045	0.000	29.725	0.007	0.007	0.000	0.000	0.000	0.000
118	A	138	LYS	1	0.829	0.904	32.114	0.105	0.105	0.000	0.000	0.000	0.000
119	A	139	GLY	0	0.030	0.018	34.388	0.007	0.007	0.000	0.000	0.000	0.000
120	A	140	GLU	-1	-0.905	-0.934	35.263	-0.107	-0.107	0.000	0.000	0.000	0.000
121	A	141	VAL	0	0.032	0.009	34.100	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	142	LEU	0	0.024	0.028	30.029	0.003	0.003	0.000	0.000	0.000	0.000
123	A	143	ARG	1	0.843	0.912	30.292	0.159	0.159	0.000	0.000	0.000	0.000
124	A	144	GLN	0	0.040	0.017	32.072	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	145	GLN	0	-0.004	0.003	26.784	0.000	0.000	0.000	0.000	0.000	0.000
126	A	146	ASN	0	0.024	0.020	30.898	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	147	ILE	0	-0.005	-0.012	25.126	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	148	THR	0	0.032	-0.004	26.870	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	149	ASN	0	-0.056	-0.024	26.400	0.005	0.005	0.000	0.000	0.000	0.000
130	A	150	ALA	0	-0.006	0.020	25.181	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	151	TYR	0	0.019	-0.011	19.873	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	152	ASN	0	-0.016	-0.016	17.244	0.004	0.004	0.000	0.000	0.000	0.000
133	A	153	THR	0	-0.005	-0.005	19.192	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	154	LEU	0	0.028	0.039	19.476	0.035	0.035	0.000	0.000	0.000	0.000
135	A	155	GLY	0	0.086	0.061	17.922	-0.030	-0.030	0.000	0.000	0.000	0.000
136	A	156	ALA	0	0.019	-0.010	18.337	0.055	0.055	0.000	0.000	0.000	0.000
137	A	157	SER	0	-0.048	-0.033	20.045	0.021	0.021	0.000	0.000	0.000	0.000
138	A	158	THR	0	-0.105	-0.054	22.440	0.028	0.028	0.000	0.000	0.000	0.000
139	A	159	PHE	0	-0.002	-0.006	21.314	0.030	0.030	0.000	0.000	0.000	0.000
140	A	160	LEU	0	-0.019	0.019	19.256	0.010	0.010	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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