FMO DATABASE

FMODB ID: 2JLZR

Calculation Name: 4UA2-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UA2

Chain ID: C

ChEMBL ID:

UniProt ID: Q799U3

Base Structure: X-ray

Registration Date: 2023-06-22

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	96
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-659970.201631
FMO2-HF: Nuclear repulsion	617269.456153
FMO2-HF: Total energy	-42700.745479
FMO2-MP2: Total energy	-42820.372399

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(C:16:LYS)

Summations of interaction energy for fragment #1(C:16:LYS)

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.
17.308	23.007	0.989	-2.601	-4.085	0.013

Interaction energy analysis for fragmet #1(C:16:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.936 / q_NPA : 0.945

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	C	18	THR	0	-0.009	-0.014	2.930	-1.477	2.871	0.412	-2.237	-2.522	0.015
4	C	19	ILE	0	0.010	0.008	2.308	1.287	2.363	0.580	-0.346	-1.311	-0.002
5	C	20	ARG	1	0.945	0.957	4.801	46.861	47.037	-0.001	-0.014	-0.160	0.000
6	C	21	TYR	0	-0.051	-0.022	7.072	1.263	1.263	0.000	0.000	0.000	0.000
7	C	22	TYR	0	-0.032	-0.013	6.185	1.426	1.426	0.000	0.000	0.000	0.000
8	C	23	GLU	-1	-0.966	-0.964	9.106	-22.294	-22.294	0.000	0.000	0.000	0.000
9	C	24	ARG	1	0.852	0.915	11.715	15.482	15.482	0.000	0.000	0.000	0.000
10	C	44	GLN	0	-0.031	0.004	10.289	-0.614	-0.614	0.000	0.000	0.000	0.000
11	C	45	THR	0	0.068	0.000	11.792	0.530	0.530	0.000	0.000	0.000	0.000
12	C	46	VAL	0	0.030	-0.008	9.349	-0.169	-0.169	0.000	0.000	0.000	0.000
13	C	47	ASP	-1	-0.898	-0.936	10.682	-15.224	-15.224	0.000	0.000	0.000	0.000
14	C	48	ARG	1	0.961	0.990	11.758	15.724	15.724	0.000	0.000	0.000	0.000
15	C	49	LEU	0	-0.030	-0.017	4.569	-0.221	-0.175	-0.001	-0.002	-0.043	0.000
16	C	50	HIS	0	0.039	0.007	8.966	-1.041	-1.041	0.000	0.000	0.000	0.000
17	C	51	PHE	0	0.027	0.027	10.540	0.567	0.567	0.000	0.000	0.000	0.000
18	C	52	ILE	0	-0.021	-0.019	9.633	0.468	0.468	0.000	0.000	0.000	0.000
19	C	53	LYS	1	0.861	0.929	4.704	24.205	24.258	-0.001	-0.002	-0.049	0.000
20	C	54	ARG	1	0.939	0.960	10.026	14.642	14.642	0.000	0.000	0.000	0.000
21	C	55	MET	0	-0.002	-0.005	13.514	0.715	0.715	0.000	0.000	0.000	0.000
22	C	56	GLN	0	0.008	-0.006	10.372	-0.252	-0.252	0.000	0.000	0.000	0.000
23	C	57	GLU	-1	-0.935	-0.938	12.940	-15.978	-15.978	0.000	0.000	0.000	0.000
24	C	58	LEU	0	-0.047	-0.029	14.638	0.550	0.550	0.000	0.000	0.000	0.000
25	C	59	GLY	0	-0.025	0.004	17.317	0.619	0.619	0.000	0.000	0.000	0.000
26	C	60	PHE	0	-0.038	-0.003	17.280	0.407	0.407	0.000	0.000	0.000	0.000
27	C	61	THR	0	0.006	-0.009	16.355	-0.754	-0.754	0.000	0.000	0.000	0.000
28	C	62	LEU	0	0.043	-0.011	11.546	0.071	0.071	0.000	0.000	0.000	0.000
29	C	63	ASN	0	0.002	0.009	15.244	-0.012	-0.012	0.000	0.000	0.000	0.000
30	C	64	GLU	-1	-0.803	-0.894	18.690	-11.290	-11.290	0.000	0.000	0.000	0.000
31	C	65	ILE	0	-0.010	0.000	13.803	0.179	0.179	0.000	0.000	0.000	0.000
32	C	66	ASP	-1	-0.863	-0.911	16.355	-13.782	-13.782	0.000	0.000	0.000	0.000
33	C	67	LYS	1	0.938	0.975	17.466	10.330	10.330	0.000	0.000	0.000	0.000
34	C	68	LEU	0	-0.013	-0.014	19.329	0.360	0.360	0.000	0.000	0.000	0.000
35	C	69	LEU	0	-0.027	-0.023	14.174	0.089	0.089	0.000	0.000	0.000	0.000
36	C	70	GLY	0	0.009	0.012	18.770	-0.003	-0.003	0.000	0.000	0.000	0.000
37	C	71	VAL	0	0.033	0.006	21.626	0.324	0.324	0.000	0.000	0.000	0.000
38	C	72	VAL	0	-0.083	-0.030	18.652	0.228	0.228	0.000	0.000	0.000	0.000
39	C	73	ASP	-1	-0.871	-0.935	18.489	-13.549	-13.549	0.000	0.000	0.000	0.000
40	C	74	ARG	1	0.876	0.944	21.539	9.978	9.978	0.000	0.000	0.000	0.000
41	C	75	ASP	-1	-0.826	-0.909	22.263	-11.414	-11.414	0.000	0.000	0.000	0.000
42	C	76	GLU	-1	-0.790	-0.881	25.525	-8.646	-8.646	0.000	0.000	0.000	0.000
43	C	77	ALA	0	-0.041	-0.028	26.963	0.155	0.155	0.000	0.000	0.000	0.000
44	C	78	LYS	1	0.882	0.941	20.008	12.500	12.500	0.000	0.000	0.000	0.000
45	C	79	CYS	0	-0.016	-0.003	25.424	-0.164	-0.164	0.000	0.000	0.000	0.000
46	C	80	ARG	1	0.795	0.885	27.279	8.754	8.754	0.000	0.000	0.000	0.000
47	C	81	ASP	-1	-0.863	-0.943	29.109	-8.853	-8.853	0.000	0.000	0.000	0.000
48	C	82	MET	0	-0.033	-0.004	24.382	-0.188	-0.188	0.000	0.000	0.000	0.000
49	C	83	TYR	0	0.025	0.017	29.119	-0.086	-0.086	0.000	0.000	0.000	0.000
50	C	84	ASP	-1	-0.793	-0.871	31.630	-8.069	-8.069	0.000	0.000	0.000	0.000
51	C	85	PHE	0	-0.015	-0.007	22.197	-0.089	-0.089	0.000	0.000	0.000	0.000
52	C	86	THR	0	-0.084	-0.082	27.502	-0.083	-0.083	0.000	0.000	0.000	0.000
53	C	87	ILE	0	0.043	0.016	28.686	-0.021	-0.021	0.000	0.000	0.000	0.000
54	C	88	LEU	0	-0.026	-0.011	28.623	-0.013	-0.013	0.000	0.000	0.000	0.000
55	C	89	LYS	1	0.844	0.911	23.247	10.442	10.442	0.000	0.000	0.000	0.000
56	C	90	ILE	0	0.011	0.012	26.891	-0.116	-0.116	0.000	0.000	0.000	0.000
57	C	91	GLU	-1	-0.819	-0.891	29.255	-7.954	-7.954	0.000	0.000	0.000	0.000
58	C	92	ASP	-1	-0.921	-0.963	25.642	-9.961	-9.961	0.000	0.000	0.000	0.000
59	C	93	ILE	0	0.010	0.004	23.597	-0.059	-0.059	0.000	0.000	0.000	0.000
60	C	94	GLN	0	-0.026	0.000	27.068	-0.192	-0.192	0.000	0.000	0.000	0.000
61	C	95	ARG	1	0.888	0.926	30.234	8.536	8.536	0.000	0.000	0.000	0.000
62	C	96	LYS	1	0.869	0.922	23.803	10.212	10.212	0.000	0.000	0.000	0.000
63	C	97	ILE	0	0.005	0.010	27.373	-0.022	-0.022	0.000	0.000	0.000	0.000
64	C	98	GLU	-1	-0.934	-0.972	29.196	-7.724	-7.724	0.000	0.000	0.000	0.000
65	C	99	ASP	-1	-0.882	-0.945	30.185	-8.322	-8.322	0.000	0.000	0.000	0.000
66	C	100	LEU	0	-0.008	-0.010	24.932	0.048	0.048	0.000	0.000	0.000	0.000
67	C	101	LYS	1	0.975	0.994	29.298	8.412	8.412	0.000	0.000	0.000	0.000
68	C	102	ARG	1	0.841	0.919	32.046	8.041	8.041	0.000	0.000	0.000	0.000
69	C	103	ILE	0	0.001	0.001	29.100	0.133	0.133	0.000	0.000	0.000	0.000
70	C	104	GLU	-1	-0.911	-0.950	30.174	-8.927	-8.927	0.000	0.000	0.000	0.000
71	C	105	ARG	1	0.956	0.961	31.686	7.702	7.702	0.000	0.000	0.000	0.000
72	C	106	MET	0	-0.026	-0.002	33.645	0.202	0.202	0.000	0.000	0.000	0.000
73	C	107	LEU	0	-0.003	-0.006	29.160	0.067	0.067	0.000	0.000	0.000	0.000
74	C	108	MET	0	-0.040	-0.011	32.390	0.109	0.109	0.000	0.000	0.000	0.000
75	C	109	ASP	-1	-0.763	-0.857	35.583	-6.887	-6.887	0.000	0.000	0.000	0.000
76	C	110	LEU	0	-0.031	-0.022	34.475	0.130	0.130	0.000	0.000	0.000	0.000
77	C	111	LYS	1	0.944	0.960	33.749	8.058	8.058	0.000	0.000	0.000	0.000
78	C	112	GLU	-1	-0.966	-0.985	36.675	-7.085	-7.085	0.000	0.000	0.000	0.000
79	C	113	ARG	1	0.712	0.832	39.961	7.062	7.062	0.000	0.000	0.000	0.000
80	C	114	CYS	0	-0.051	-0.008	37.930	0.044	0.044	0.000	0.000	0.000	0.000
81	C	115	PRO	0	-0.026	-0.025	40.370	0.079	0.079	0.000	0.000	0.000	0.000
82	C	116	GLU	-1	-0.778	-0.900	37.715	-7.549	-7.549	0.000	0.000	0.000	0.000
83	C	117	ASN	0	-0.013	0.021	38.345	-0.194	-0.194	0.000	0.000	0.000	0.000
84	C	118	LYS	1	0.821	0.906	39.779	6.857	6.857	0.000	0.000	0.000	0.000
85	C	119	ASP	-1	-0.861	-0.931	40.828	-7.038	-7.038	0.000	0.000	0.000	0.000
86	C	120	ILE	0	-0.009	-0.004	40.241	-0.134	-0.134	0.000	0.000	0.000	0.000
87	C	121	TYR	0	-0.090	-0.058	38.845	-0.128	-0.128	0.000	0.000	0.000	0.000
88	C	122	GLU	-1	-0.903	-0.932	36.095	-8.364	-8.364	0.000	0.000	0.000	0.000
89	C	123	CYS	0	-0.095	-0.033	35.358	-0.190	-0.190	0.000	0.000	0.000	0.000
90	C	124	PRO	0	0.037	0.023	30.604	-0.087	-0.087	0.000	0.000	0.000	0.000
91	C	125	ILE	0	-0.001	-0.012	31.538	-0.084	-0.084	0.000	0.000	0.000	0.000
92	C	126	ILE	0	-0.012	-0.014	26.225	-0.106	-0.106	0.000	0.000	0.000	0.000
93	C	127	GLU	-1	-0.885	-0.960	25.820	-10.107	-10.107	0.000	0.000	0.000	0.000
94	C	128	THR	0	-0.034	-0.001	25.934	-0.135	-0.135	0.000	0.000	0.000	0.000
95	C	129	LEU	0	-0.056	-0.032	25.769	-0.052	-0.052	0.000	0.000	0.000	0.000
96	C	130	MET	0	-0.086	-0.020	20.894	-0.837	-0.837	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:16:LYS)