FMO DATABASE

FMODB ID: K9Z33

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

Total energy (hartree)

FMO2-HF: Electronic energy	-679385.693346
FMO2-HF: Nuclear repulsion	641299.425255
FMO2-HF: Total energy	-38086.268091
FMO2-MP2: Total energy	-38197.733342

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.
-15.429	-5.619	17.807	-7.554	-20.065	-0.031

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 : -0.025 / q_NPA : -0.010

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	0.012	-0.002	2.218	-1.495	0.999	2.317	-1.748	-3.063	0.000
4	A	4	ARG	1	0.844	0.913	3.042	3.048	2.303	0.021	1.091	-0.367	0.000
5	A	5	ARG	1	0.810	0.912	4.375	1.028	1.201	-0.001	-0.011	-0.161	0.000
6	A	6	LEU	0	0.049	0.011	2.259	-1.035	-0.929	4.040	-0.858	-3.287	0.002
7	A	7	LYS	1	0.972	0.994	4.976	0.420	0.552	0.000	-0.034	-0.098	0.000
8	A	8	ASP	-1	-0.889	-0.959	7.309	-0.380	-0.380	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.024	-0.009	8.472	0.049	0.049	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.802	0.852	8.097	-0.088	-0.088	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.075	-0.049	10.219	-0.053	-0.053	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.939	0.971	10.969	0.039	0.039	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.007	0.012	12.858	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.002	0.017	14.763	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.064	-0.028	11.977	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.072	0.034	12.705	0.008	0.008	0.000	0.000	0.000	0.000
17	A	17	GLN	0	0.000	-0.027	8.275	0.130	0.130	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.824	-0.890	10.048	0.305	0.305	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.977	0.999	12.713	-0.157	-0.157	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.003	-0.002	7.082	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.045	0.005	10.374	0.128	0.128	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.024	0.010	11.166	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.049	-0.024	13.704	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.026	-0.001	10.264	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.004	0.011	12.189	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.077	-0.043	9.698	0.013	0.013	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.751	-0.855	14.390	0.197	0.197	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.848	-0.948	16.177	0.236	0.236	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.046	-0.004	17.149	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.057	-0.052	14.368	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.067	-0.032	12.235	0.014	0.014	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.004	-0.042	11.113	0.046	0.046	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.001	0.007	11.230	-0.039	-0.039	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.958	0.976	8.839	-0.795	-0.795	0.000	0.000	0.000	0.000
35	A	35	MET	0	0.001	0.012	5.477	0.100	0.100	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.062	-0.026	6.087	-0.355	-0.355	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.005	-0.012	7.202	-0.257	-0.257	0.000	0.000	0.000	0.000
38	A	38	TYR	0	0.025	0.020	2.862	-0.797	-0.026	0.126	-0.134	-0.763	0.000
39	A	39	GLU	-1	-0.773	-0.847	2.677	-3.884	-2.851	0.915	-0.820	-1.127	-0.011
40	A	40	LYS	1	0.881	0.933	4.201	0.701	0.754	-0.001	0.000	-0.051	0.000
41	A	41	GLY	0	0.004	0.017	4.370	0.062	0.129	-0.001	-0.014	-0.053	0.000
42	A	42	LYS	1	0.892	0.957	5.375	0.817	0.860	-0.001	-0.002	-0.040	0.000
43	A	43	HIS	0	0.032	0.008	6.365	0.254	0.254	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.027	0.008	3.511	-1.461	-0.902	0.032	-0.178	-0.413	0.000
45	A	45	PRO	0	-0.042	-0.013	2.494	-0.584	-1.835	5.834	-1.069	-3.515	0.004
46	A	46	ASP	-1	-0.806	-0.897	4.384	-0.546	-0.369	-0.001	-0.036	-0.140	0.000
47	A	47	PHE	0	0.067	0.005	6.333	0.334	0.334	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.821	-0.865	7.321	0.573	0.573	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.024	0.013	7.056	0.090	0.090	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.007	-0.009	4.031	0.230	0.389	-0.001	-0.020	-0.139	0.000
51	A	51	ASN	0	-0.018	-0.029	5.643	-0.068	-0.068	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.709	0.840	8.757	-0.629	-0.629	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.005	-0.013	4.546	-0.180	0.026	0.004	-0.037	-0.173	0.000
54	A	54	ALA	0	0.005	0.003	6.906	-0.157	-0.157	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.972	0.993	8.402	-0.613	-0.613	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.058	-0.019	10.939	-0.111	-0.111	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.059	-0.034	7.234	-0.088	-0.088	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.917	0.971	11.342	-0.367	-0.367	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.022	0.027	7.643	-0.079	-0.079	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.043	0.021	10.699	0.064	0.064	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.025	0.005	6.001	-0.052	-0.052	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.037	0.014	6.079	-0.239	-0.239	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.017	0.038	7.380	-0.136	-0.136	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.020	-0.023	2.375	-1.341	-0.285	0.915	-0.397	-1.575	0.000
65	A	65	TYR	0	-0.027	-0.029	2.248	-7.825	-3.129	3.610	-3.274	-5.033	-0.026
66	A	66	THR	0	0.020	0.020	4.443	0.363	0.444	-0.001	-0.013	-0.067	0.000
67	A	67	PRO	0	0.000	-0.014	7.664	-0.254	-0.254	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.858	-0.926	9.154	-0.114	-0.114	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.776	-0.875	12.439	-0.487	-0.487	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.888	-0.935	13.937	-0.085	-0.085	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.055	0.024	12.918	0.017	0.017	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.002	0.002	10.616	0.022	0.022	0.000	0.000	0.000	0.000
73	A	73	GLN	0	0.026	0.007	12.256	0.016	0.016	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.004	0.011	15.242	0.033	0.033	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.037	-0.022	11.326	0.027	0.027	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.054	-0.034	12.493	0.033	0.033	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.027	-0.003	14.443	0.021	0.021	0.000	0.000	0.000	0.000
78	A	78	TRP	0	-0.013	-0.006	15.899	0.016	0.016	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.038	-0.031	14.963	0.024	0.024	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.968	-0.980	17.014	0.076	0.076	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.060	-0.004	20.138	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	ASN	0	0.005	-0.007	22.492	0.010	0.010	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.812	-0.928	23.401	0.086	0.086	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.033	0.002	26.342	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.804	-0.900	25.752	0.044	0.044	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.820	0.897	19.430	-0.102	-0.102	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.912	0.951	24.675	-0.064	-0.064	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.913	0.959	27.861	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.002	0.008	22.645	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.033	-0.015	23.665	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.063	0.010	26.114	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.028	0.004	26.736	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.036	0.023	24.737	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.834	0.934	25.218	-0.046	-0.046	0.000	0.000	0.000	0.000

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