FMO DATABASE

FMODB ID: JLK19

Calculation Name: 3R0E-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3R0E

Chain ID: A

ChEMBL ID:
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UniProt ID: B5LYJ9

Base Structure: X-ray

Registration Date: 2023-06-26

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	108
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-781662.29167
FMO2-HF: Nuclear repulsion	739948.069903
FMO2-HF: Total energy	-41714.221768
FMO2-MP2: Total energy	-41835.940606

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:LEU)

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

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.
-6.856	-3.048	10.071	-4.506	-9.376	-0.02

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.011

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	THR	0	-0.019	-0.003	3.802	-1.849	1.566	-0.030	-1.895	-1.491	0.003
4	A	4	ASN	0	0.046	0.038	6.529	-0.043	-0.043	0.000	0.000	0.000	0.000
5	A	5	TYR	0	-0.041	-0.032	8.670	0.193	0.193	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.017	0.026	6.524	-0.361	-0.361	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.003	-0.010	9.274	0.266	0.266	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.017	0.010	11.709	-0.044	-0.044	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.014	-0.006	13.718	0.020	0.020	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.019	0.001	8.446	-0.124	-0.124	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.018	-0.024	7.657	0.230	0.230	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.037	-0.003	2.447	-1.595	-1.086	0.506	-0.315	-0.700	-0.002
13	A	13	ASP	-1	-0.817	-0.907	4.467	0.740	0.851	-0.001	-0.006	-0.104	0.000
14	A	14	THR	0	-0.008	-0.041	5.212	0.890	0.890	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.845	-0.921	5.658	1.757	1.757	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.023	0.011	2.505	2.440	2.382	3.940	-2.158	-1.725	0.001
17	A	17	HIS	0	-0.088	-0.075	2.155	-5.933	-7.697	5.262	1.025	-4.523	-0.011
18	A	18	LEU	0	-0.031	-0.008	2.956	-4.525	-2.930	0.394	-1.157	-0.833	-0.011
19	A	19	LYS	1	0.832	0.908	5.698	0.321	0.321	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.067	-0.062	7.980	-0.120	-0.120	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.022	0.020	11.591	0.048	0.048	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.890	-0.953	12.450	0.094	0.094	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.052	0.007	12.770	0.052	0.052	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.740	-0.864	7.381	0.345	0.345	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.068	-0.036	8.044	0.054	0.054	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.062	0.022	6.223	0.022	0.022	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.055	-0.004	6.495	-0.501	-0.501	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.022	0.016	8.090	0.358	0.358	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.850	-0.943	10.190	0.610	0.610	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.952	-0.969	11.767	0.286	0.286	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.120	-0.033	12.343	-0.170	-0.170	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.024	0.022	14.242	-0.108	-0.108	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.026	0.017	9.173	0.087	0.087	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.008	-0.009	11.246	-0.099	-0.099	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.003	0.010	11.255	0.046	0.046	0.000	0.000	0.000	0.000
36	A	36	TYR	0	0.000	-0.019	9.589	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.037	-0.049	13.680	-0.040	-0.040	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.047	0.018	16.005	-0.028	-0.028	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.113	-0.046	17.269	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	40	TRP	0	0.011	0.008	13.549	-0.024	-0.024	0.000	0.000	0.000	0.000
41	A	41	GLN	0	0.031	0.018	15.533	0.052	0.052	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.007	0.000	15.233	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.068	-0.026	16.902	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.009	-0.019	15.770	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.039	0.028	17.429	0.019	0.019	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.080	-0.042	18.082	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.038	-0.012	18.675	-0.038	-0.038	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.030	0.005	17.821	-0.028	-0.028	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.869	0.935	15.835	-0.264	-0.264	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.813	-0.919	12.530	0.273	0.273	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.870	0.941	9.024	-0.147	-0.147	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.025	0.007	8.077	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.061	-0.020	8.949	-0.188	-0.188	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.028	0.010	11.552	0.060	0.060	0.000	0.000	0.000	0.000
55	A	56	THR	0	0.003	-0.005	13.834	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.838	-0.915	17.365	-0.270	-0.270	0.000	0.000	0.000	0.000
57	A	58	TYR	0	-0.015	-0.021	19.926	0.014	0.014	0.000	0.000	0.000	0.000
58	A	59	GLY	0	0.044	0.020	17.941	0.018	0.018	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.850	-0.914	18.279	-0.116	-0.116	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.020	0.006	11.906	-0.037	-0.037	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.044	-0.034	13.985	0.056	0.056	0.000	0.000	0.000	0.000
62	A	63	ILE	0	0.054	0.029	12.351	-0.051	-0.051	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.910	0.960	13.414	0.141	0.141	0.000	0.000	0.000	0.000
64	A	65	ASN	0	0.055	0.010	13.829	0.017	0.017	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.025	0.023	15.100	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.887	-0.923	16.107	0.052	0.052	0.000	0.000	0.000	0.000
67	A	68	GLY	0	-0.020	0.002	17.117	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.088	-0.056	18.157	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.066	-0.059	18.241	0.002	0.002	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.029	0.015	16.736	0.004	0.004	0.000	0.000	0.000	0.000
71	A	72	TRP	0	0.024	0.004	15.373	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.903	0.963	17.258	0.050	0.050	0.000	0.000	0.000	0.000
73	A	74	SER	0	0.041	0.022	17.275	0.004	0.004	0.000	0.000	0.000	0.000
74	A	75	GLY	0	-0.019	0.004	19.137	0.008	0.008	0.000	0.000	0.000	0.000
75	A	76	ALA	0	-0.035	-0.014	21.526	0.008	0.008	0.000	0.000	0.000	0.000
76	A	77	GLN	0	-0.080	-0.049	21.447	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	78	SER	0	0.001	0.005	23.350	0.017	0.017	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.021	0.002	24.987	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.900	0.958	22.769	0.187	0.187	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.031	-0.015	22.546	0.011	0.011	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.054	-0.019	18.533	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	83	TYR	0	0.011	-0.010	17.127	0.027	0.027	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.010	-0.007	13.997	-0.067	-0.067	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.016	0.006	11.440	0.092	0.092	0.000	0.000	0.000	0.000
85	A	86	VAL	0	0.003	-0.006	11.539	-0.147	-0.147	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.045	0.033	9.676	0.086	0.086	0.000	0.000	0.000	0.000
87	A	88	HIS	0	-0.006	-0.002	12.763	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	89	PRO	0	0.017	0.000	15.986	0.021	0.021	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.852	-0.911	17.003	-0.082	-0.082	0.000	0.000	0.000	0.000
90	A	91	GLY	0	-0.001	-0.006	16.141	0.020	0.020	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.819	0.905	17.191	0.141	0.141	0.000	0.000	0.000	0.000
92	A	93	LEU	0	0.023	0.014	11.682	-0.039	-0.039	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.042	-0.025	14.971	0.037	0.037	0.000	0.000	0.000	0.000
94	A	95	VAL	0	0.015	0.010	15.164	-0.064	-0.064	0.000	0.000	0.000	0.000
95	A	96	PHE	0	-0.026	-0.013	17.097	0.049	0.049	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.006	0.003	18.643	-0.039	-0.039	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.004	0.007	21.306	0.019	0.019	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.025	-0.026	20.930	0.001	0.001	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.010	0.004	22.578	0.016	0.016	0.000	0.000	0.000	0.000
100	A	101	PHE	0	-0.010	-0.017	24.599	0.015	0.015	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.880	0.936	21.331	0.245	0.245	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.013	0.018	23.607	0.020	0.020	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.814	-0.925	23.035	-0.268	-0.268	0.000	0.000	0.000	0.000
104	A	105	PRO	0	-0.032	-0.004	21.465	0.020	0.020	0.000	0.000	0.000	0.000
105	A	106	TRP	0	-0.008	0.000	18.025	0.018	0.018	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.008	0.006	24.334	0.011	0.011	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.930	0.968	27.829	0.113	0.113	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.029	0.017	31.322	0.001	0.001	0.000	0.000	0.000	0.000

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