FMO DATABASE

FMODB ID: JLMQ9

Calculation Name: 5KX4-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: 5KX4

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: Q5WPZ4

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	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	92
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-720170.759963
FMO2-HF: Nuclear repulsion	679487.716255
FMO2-HF: Total energy	-40683.043708
FMO2-MP2: Total energy	-40795.867047

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:GLU)

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

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.
148.43	157.716	9.332	-8.533	-10.084	0.077

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.869 / q_NPA : -0.959

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	SER	0	-0.024	-0.037	2.720	-6.092	-0.920	1.142	-2.612	-3.702	0.000
4	A	4	GLU	-1	-0.904	-0.940	3.179	23.646	24.682	0.030	-0.294	-0.772	-0.001
5	A	5	ASP	-1	-0.832	-0.912	4.425	20.933	21.129	0.000	-0.019	-0.176	0.000
6	A	6	CYS	0	0.091	0.045	6.653	-4.268	-4.268	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.790	-0.875	3.818	55.059	55.523	0.003	-0.135	-0.332	-0.001
8	A	8	ASN	0	-0.043	-0.039	7.663	-2.497	-2.497	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.010	0.014	9.900	-2.031	-2.031	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.012	-0.027	11.121	-1.748	-1.748	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.094	-0.044	11.505	-1.641	-1.641	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.873	-0.937	13.189	16.746	16.746	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.016	-0.001	15.718	-1.708	-1.708	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.016	0.010	16.280	-0.954	-0.954	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.043	-0.025	17.266	-1.152	-1.152	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.008	-0.002	18.965	-0.767	-0.767	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.044	0.022	20.732	-0.678	-0.678	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.807	0.896	21.631	-13.083	-13.083	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.027	-0.013	22.675	-0.650	-0.650	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.865	-0.952	25.165	10.558	10.558	0.000	0.000	0.000	0.000
21	A	21	CYS	0	-0.042	-0.013	26.138	-0.300	-0.300	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.841	-0.910	25.745	11.192	11.192	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.099	-0.036	29.194	-0.421	-0.421	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.038	-0.021	31.136	-0.312	-0.312	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.792	0.887	29.973	-9.718	-9.718	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.008	0.012	26.416	-0.050	-0.050	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.854	-0.933	29.926	9.490	9.490	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.011	-0.018	27.516	0.198	0.198	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.014	-0.009	28.204	0.269	0.269	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.995	-0.987	29.727	9.524	9.524	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.023	-0.012	24.306	0.193	0.193	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.821	-0.896	25.371	11.188	11.188	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-1.015	-1.017	25.750	11.024	11.024	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.017	0.018	21.452	0.383	0.383	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.034	-0.044	25.401	-0.075	-0.075	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.822	-0.915	25.010	12.261	12.261	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.934	-0.951	24.999	11.376	11.376	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.777	-0.854	23.696	12.393	12.393	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.032	-0.017	20.134	0.766	0.766	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.030	0.013	20.367	0.857	0.857	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.926	-0.965	21.299	12.985	12.985	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.050	-0.020	17.671	0.651	0.651	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.044	-0.056	16.246	1.383	1.383	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.006	0.009	17.393	0.647	0.647	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.906	-0.948	19.760	13.562	13.562	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.077	-0.034	15.967	-0.052	-0.052	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.012	-0.010	15.403	1.313	1.313	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.056	-0.016	13.547	1.027	1.027	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.002	-0.023	15.355	-1.019	-1.019	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.008	-0.024	17.397	-0.206	-0.206	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.924	-0.929	18.852	15.993	15.993	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.850	-0.932	15.133	20.826	20.826	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.041	0.041	17.054	0.444	0.444	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.849	-0.929	18.815	15.908	15.908	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.743	0.853	15.911	-17.971	-17.971	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.053	0.026	13.438	0.406	0.406	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.032	0.022	15.721	-0.150	-0.150	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.814	0.895	18.573	-16.154	-16.154	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.020	-0.008	12.339	-0.464	-0.464	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.029	0.017	16.207	-0.232	-0.232	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.793	0.849	17.889	-13.009	-13.009	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.879	-0.910	18.620	15.830	15.830	0.000	0.000	0.000	0.000
63	A	63	CYS	0	-0.163	-0.090	13.333	1.308	1.308	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.027	0.040	18.899	-0.115	-0.115	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.029	0.014	21.824	-0.468	-0.468	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.102	-0.058	18.894	0.057	0.057	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.033	0.007	20.556	-0.122	-0.122	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.005	0.006	23.651	-0.182	-0.182	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.067	-0.051	24.677	-0.672	-0.672	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.028	-0.044	27.064	0.469	0.469	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.824	-0.888	27.610	10.824	10.824	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.050	-0.049	23.350	0.590	0.590	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.852	0.939	22.072	-11.060	-11.060	0.000	0.000	0.000	0.000
74	A	75	PHE	0	0.015	0.005	20.758	0.574	0.574	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.017	-0.016	17.929	0.662	0.662	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.840	-0.903	17.222	14.281	14.281	0.000	0.000	0.000	0.000
77	A	78	ILE	0	-0.007	0.000	17.905	0.796	0.796	0.000	0.000	0.000	0.000
78	A	79	TYR	0	-0.009	0.009	9.702	1.037	1.037	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.870	-0.944	13.345	20.848	20.848	0.000	0.000	0.000	0.000
80	A	82	TYR	0	0.032	-0.003	12.447	1.049	1.049	0.000	0.000	0.000	0.000
81	A	83	MET	0	-0.007	0.012	9.012	3.624	3.624	0.000	0.000	0.000	0.000
82	A	84	LYS	1	0.875	0.941	8.891	-17.208	-17.208	0.000	0.000	0.000	0.000
83	A	85	LYS	1	0.751	0.863	11.267	-18.376	-18.376	0.000	0.000	0.000	0.000
84	A	86	LYS	1	0.782	0.883	1.874	-99.180	-99.722	7.657	-3.760	-3.355	0.055
85	A	87	ILE	0	0.029	0.020	7.504	2.698	2.698	0.000	0.000	0.000	0.000
86	A	89	ASN	0	-0.079	-0.036	2.545	-9.759	-6.799	0.500	-1.713	-1.747	0.024
87	A	90	TYR	0	-0.055	-0.021	6.421	-2.570	-2.570	0.000	0.000	0.000	0.000
88	A	91	TYR	0	0.000	-0.029	9.013	-3.044	-3.044	0.000	0.000	0.000	0.000
89	A	92	PRO	0	-0.040	-0.007	9.208	3.515	3.515	0.000	0.000	0.000	0.000
90	A	93	GLU	-1	-0.920	-0.967	7.768	29.509	29.509	0.000	0.000	0.000	0.000
91	A	94	ASN	0	-0.122	-0.059	8.785	-1.464	-1.464	0.000	0.000	0.000	0.000
92	A	95	MET	0	-0.041	0.009	11.317	-0.820	-0.820	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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