FMO DATABASE

FMODB ID: R9K58

Calculation Name: 4JCX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JCX

Chain ID: A

ChEMBL ID:

UniProt ID: Q32WH4

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	OptH
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	94
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-676286.344368
FMO2-HF: Nuclear repulsion	638200.8
FMO2-HF: Total energy	-38085.544368
FMO2-MP2: Total energy	-38197.052957

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.
-15.421	-2.824	9.948	-6.308	-16.235	-0.035

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 : -0.031 / q_NPA : -0.019

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

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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	ILE	0	0.022	0.000	2.889	-1.651	1.280	0.380	-1.179	-2.132	-0.003
4	A	4	ARG	1	0.924	0.974	3.705	1.645	1.831	0.003	0.043	-0.232	0.000
5	A	5	ARG	1	0.814	0.900	4.410	0.616	0.783	-0.001	-0.010	-0.156	0.000
6	A	6	LEU	0	0.035	0.013	2.094	-0.381	-0.259	2.947	-0.561	-2.508	-0.003
7	A	7	LYS	1	0.938	0.981	4.756	0.612	0.732	0.000	-0.020	-0.099	0.000
8	A	8	ASP	-1	-0.890	-0.949	7.380	-0.213	-0.213	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.002	0.000	8.398	0.047	0.047	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.812	0.872	7.969	0.087	0.087	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.083	-0.051	9.831	-0.051	-0.051	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.944	0.976	11.214	-0.094	-0.094	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.011	0.008	12.648	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.008	0.007	14.452	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.047	-0.014	11.938	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.034	0.017	12.647	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	17	GLN	0	0.029	-0.003	8.668	0.110	0.110	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.887	-0.951	10.491	0.152	0.152	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.999	1.007	13.027	-0.143	-0.143	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.003	0.003	6.808	0.020	0.020	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.030	-0.014	10.287	0.129	0.129	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.028	0.015	11.027	0.035	0.035	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.055	-0.027	13.788	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.035	-0.009	10.532	0.025	0.025	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.017	-0.018	12.510	0.045	0.045	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.121	-0.048	9.804	-0.037	-0.037	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.801	-0.909	14.350	0.090	0.090	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.824	-0.932	16.278	0.140	0.140	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.036	0.011	17.852	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.062	-0.047	14.635	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.045	-0.007	12.367	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.020	0.000	11.166	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.038	0.013	11.414	-0.062	-0.062	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.964	0.969	9.322	-0.435	-0.435	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.016	0.010	5.499	-0.075	-0.075	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.039	-0.010	6.279	-0.381	-0.381	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.015	0.004	7.758	-0.244	-0.244	0.000	0.000	0.000	0.000
38	A	38	TYR	0	0.040	0.026	3.024	-0.571	-0.067	0.060	-0.079	-0.486	0.000
39	A	39	GLU	-1	-0.781	-0.887	3.552	-2.473	-1.898	0.046	-0.277	-0.344	-0.002
40	A	40	LYS	1	0.868	0.922	4.866	0.750	0.776	-0.001	-0.001	-0.024	0.000
41	A	41	GLY	0	0.020	0.022	5.386	0.139	0.139	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.882	0.956	6.402	0.939	0.939	0.000	0.000	0.000	0.000
43	A	43	HIS	0	0.031	-0.001	6.755	0.241	0.241	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.025	0.007	3.874	-0.968	-0.699	0.002	-0.055	-0.216	0.000
45	A	45	PRO	0	-0.047	0.001	3.118	-0.872	0.098	1.097	-0.352	-1.716	0.002
46	A	46	ASP	-1	-0.804	-0.902	4.783	-0.145	-0.032	-0.001	-0.005	-0.107	0.000
47	A	47	PHE	0	0.061	0.000	6.118	0.495	0.495	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.887	-0.927	7.449	0.667	0.667	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.048	-0.017	6.991	0.074	0.074	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.010	-0.002	4.024	0.119	0.384	0.006	-0.052	-0.219	0.000
51	A	51	ASN	0	-0.028	-0.034	5.825	-0.116	-0.116	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.871	0.955	8.821	-0.742	-0.742	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.025	0.002	4.647	-0.279	-0.056	0.006	-0.042	-0.186	0.000
54	A	54	ALA	0	0.019	0.022	7.265	-0.215	-0.215	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.986	0.994	8.749	-0.789	-0.789	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.072	-0.026	10.830	-0.137	-0.137	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.071	-0.035	7.084	-0.100	-0.100	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.921	0.973	11.193	-0.443	-0.443	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.002	0.005	7.367	-0.072	-0.072	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.029	0.016	10.748	0.089	0.089	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.056	0.013	5.792	0.028	0.028	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.013	0.004	5.585	-0.058	-0.058	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.029	0.037	7.161	-0.114	-0.114	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.008	-0.019	2.385	-1.631	-0.929	2.715	-0.764	-2.652	0.000
65	A	65	TYR	0	-0.017	-0.028	2.512	-8.928	-3.616	2.688	-2.934	-5.065	-0.029
66	A	66	THR	0	0.022	0.024	4.057	0.258	0.370	0.001	-0.020	-0.093	0.000
67	A	67	PRO	0	0.017	0.001	7.117	-0.333	-0.333	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.891	-0.937	8.728	0.132	0.132	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.853	-0.940	12.219	-0.304	-0.304	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.844	-0.926	13.396	0.030	0.030	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.016	0.009	12.104	0.021	0.021	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.007	-0.009	10.337	0.042	0.042	0.000	0.000	0.000	0.000
73	A	73	GLN	0	0.027	0.010	11.926	0.032	0.032	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.002	0.004	14.974	0.022	0.022	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.041	-0.016	10.851	0.016	0.016	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.038	-0.032	11.645	0.037	0.037	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.024	0.012	14.294	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	TRP	0	-0.011	-0.010	15.539	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.029	-0.035	14.841	0.018	0.018	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.978	-0.980	16.916	0.197	0.197	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.065	0.003	20.173	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	82	ASN	0	0.072	0.047	22.336	0.014	0.014	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.866	-0.958	23.831	0.185	0.185	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.055	-0.019	26.088	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.841	-0.955	25.552	0.118	0.118	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.864	0.940	18.500	-0.243	-0.243	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.976	0.991	24.132	-0.128	-0.128	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.915	0.960	26.939	-0.091	-0.091	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.024	0.018	21.574	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.067	-0.030	22.736	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.049	-0.044	25.632	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.015	0.005	26.537	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.001	0.015	24.426	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.947	0.993	25.267	-0.135	-0.135	0.000	0.000	0.000	0.000

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