FMO DATABASE

FMODB ID: QY41Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-676803.962728
FMO2-HF: Nuclear repulsion	638717.929647
FMO2-HF: Total energy	-38086.033081
FMO2-MP2: Total energy	-38197.511607

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.
-15.026	-2.189	9.806	-6.361	-16.28	-0.03

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 : -0.040 / q_NPA : -0.024

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	-0.002	2.638	-2.292	0.795	0.651	-1.303	-2.435	-0.004
4	A	4	ARG	1	0.844	0.912	3.543	1.796	1.923	0.005	0.114	-0.246	0.000
5	A	5	ARG	1	0.821	0.908	4.420	0.863	1.022	-0.001	-0.009	-0.149	0.000
6	A	6	LEU	0	0.038	0.008	2.229	-0.878	-0.215	2.365	-0.522	-2.506	0.000
7	A	7	LYS	1	0.960	0.991	4.740	0.741	0.855	-0.001	-0.016	-0.096	0.000
8	A	8	ASP	-1	-0.899	-0.955	7.341	-0.349	-0.349	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.005	0.000	8.507	0.079	0.079	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.812	0.861	8.381	0.101	0.101	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.070	-0.046	10.318	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.935	0.969	11.067	0.069	0.069	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.014	0.006	13.216	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.006	0.009	14.890	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.053	-0.021	12.414	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.045	0.019	12.979	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	17	GLN	0	0.007	-0.023	8.740	0.119	0.119	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.864	-0.941	10.485	0.194	0.194	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.998	1.011	12.932	-0.129	-0.129	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.001	0.002	7.359	0.018	0.018	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.039	-0.006	10.262	0.128	0.128	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.015	0.011	10.995	0.029	0.029	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.047	-0.023	13.999	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.031	-0.003	10.463	0.008	0.008	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.004	-0.002	12.485	0.050	0.050	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.111	-0.046	9.474	-0.028	-0.028	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.758	-0.876	14.139	0.123	0.123	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.838	-0.938	15.949	0.185	0.185	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.056	-0.003	17.528	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.063	-0.053	14.065	-0.039	-0.039	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.063	-0.023	12.039	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.008	-0.005	10.823	0.006	0.006	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.027	0.009	10.979	-0.059	-0.059	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.969	0.980	8.480	-0.662	-0.662	0.000	0.000	0.000	0.000
35	A	35	MET	0	0.000	0.012	5.413	-0.034	-0.034	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.048	-0.016	5.900	-0.397	-0.397	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.007	-0.001	7.181	-0.267	-0.267	0.000	0.000	0.000	0.000
38	A	38	TYR	0	0.035	0.016	2.513	-0.703	-0.032	0.296	-0.131	-0.835	0.000
39	A	39	GLU	-1	-0.780	-0.848	2.882	-3.331	-2.308	0.445	-0.652	-0.817	-0.007
40	A	40	LYS	1	0.871	0.925	4.552	0.739	0.781	-0.001	-0.002	-0.038	0.000
41	A	41	GLY	0	0.019	0.019	4.901	0.164	0.164	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.874	0.955	5.934	0.898	0.898	0.000	0.000	0.000	0.000
43	A	43	HIS	0	0.044	0.007	6.574	0.197	0.197	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.020	0.005	4.047	-1.012	-0.712	0.002	-0.064	-0.238	0.000
45	A	45	PRO	0	-0.034	0.000	3.022	-0.840	-0.549	2.426	-0.517	-2.201	0.003
46	A	46	ASP	-1	-0.825	-0.905	4.805	0.098	0.220	-0.001	-0.009	-0.111	0.000
47	A	47	PHE	0	0.068	0.004	6.270	0.455	0.455	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.810	-0.872	7.360	0.671	0.671	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.010	-0.003	6.789	0.044	0.044	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.016	0.001	4.174	0.171	0.380	0.001	-0.035	-0.175	0.000
51	A	51	ASN	0	-0.036	-0.039	5.906	-0.263	-0.263	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.741	0.867	8.967	-0.746	-0.746	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.020	-0.004	4.762	-0.223	-0.046	0.002	-0.030	-0.149	0.000
54	A	54	ALA	0	0.015	0.020	7.224	-0.219	-0.219	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.988	0.993	8.822	-0.675	-0.675	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.067	-0.024	11.064	-0.120	-0.120	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.068	-0.038	7.407	-0.095	-0.095	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.913	0.968	11.491	-0.369	-0.369	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.009	0.013	7.346	-0.075	-0.075	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.032	0.017	10.823	0.078	0.078	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.047	0.010	6.120	-0.035	-0.035	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.019	0.008	5.792	-0.164	-0.164	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.017	0.041	7.171	-0.104	-0.104	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.013	-0.019	2.307	-1.417	-0.449	1.174	-0.449	-1.693	0.000
65	A	65	TYR	0	-0.023	-0.027	2.349	-7.148	-2.365	2.442	-2.717	-4.508	-0.022
66	A	66	THR	0	0.010	0.014	4.062	0.361	0.462	0.001	-0.019	-0.083	0.000
67	A	67	PRO	0	0.010	-0.007	7.235	-0.324	-0.324	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.864	-0.925	8.745	0.042	0.042	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.781	-0.878	12.209	-0.439	-0.439	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.881	-0.939	13.509	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.042	0.019	12.289	0.017	0.017	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.006	-0.008	10.636	0.028	0.028	0.000	0.000	0.000	0.000
73	A	73	GLN	0	0.031	0.012	12.204	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.002	0.016	15.300	0.027	0.027	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.028	-0.013	10.934	0.021	0.021	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.035	-0.024	12.253	0.032	0.032	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.019	-0.010	14.511	0.014	0.014	0.000	0.000	0.000	0.000
78	A	78	TRP	0	-0.004	-0.002	15.717	0.013	0.013	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.035	-0.026	14.911	0.028	0.028	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.973	-0.982	16.965	0.108	0.108	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.056	0.003	20.170	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	82	ASN	0	0.001	-0.004	22.414	0.011	0.011	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.813	-0.926	23.378	0.130	0.130	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.037	-0.002	26.243	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.773	-0.907	25.636	0.071	0.071	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.793	0.890	19.051	-0.153	-0.153	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.940	0.974	24.291	-0.093	-0.093	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.915	0.965	27.141	-0.051	-0.051	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.013	0.009	22.003	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.052	-0.024	23.115	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.025	-0.034	25.742	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.022	-0.002	26.260	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.014	0.015	24.358	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.927	0.989	25.159	-0.092	-0.092	0.000	0.000	0.000	0.000

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