FMO DATABASE

FMODB ID: 6NGJZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-660806.043303
FMO2-HF: Nuclear repulsion	618104.760433
FMO2-HF: Total energy	-42701.28287
FMO2-MP2: Total energy	-42820.928963

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.
17.719	23.427	1.344	-2.752	-4.299	0.011

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 : 0.941

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	-0.014	-0.013	2.914	-1.250	3.076	0.351	-2.223	-2.454	0.014
4	C	19	ILE	0	-0.001	0.003	2.184	1.227	2.319	0.996	-0.506	-1.582	-0.003
5	C	20	ARG	1	0.957	0.967	4.723	46.424	46.615	-0.001	-0.019	-0.171	0.000
6	C	21	TYR	0	-0.047	-0.024	6.962	1.558	1.558	0.000	0.000	0.000	0.000
7	C	22	TYR	0	-0.037	-0.021	6.856	1.459	1.459	0.000	0.000	0.000	0.000
8	C	23	GLU	-1	-0.956	-0.962	9.016	-22.476	-22.476	0.000	0.000	0.000	0.000
9	C	24	ARG	1	0.832	0.902	11.629	15.742	15.742	0.000	0.000	0.000	0.000
10	C	44	GLN	0	-0.045	-0.002	10.191	-0.442	-0.442	0.000	0.000	0.000	0.000
11	C	45	THR	0	0.084	0.007	11.827	0.539	0.539	0.000	0.000	0.000	0.000
12	C	46	VAL	0	0.023	-0.010	9.364	-0.182	-0.182	0.000	0.000	0.000	0.000
13	C	47	ASP	-1	-0.901	-0.936	10.746	-15.293	-15.293	0.000	0.000	0.000	0.000
14	C	48	ARG	1	0.893	0.912	12.225	15.377	15.377	0.000	0.000	0.000	0.000
15	C	49	LEU	0	-0.029	-0.016	4.644	-0.238	-0.192	-0.001	-0.002	-0.042	0.000
16	C	50	HIS	0	0.031	0.005	8.990	-1.025	-1.025	0.000	0.000	0.000	0.000
17	C	51	PHE	0	0.031	0.028	10.586	0.597	0.597	0.000	0.000	0.000	0.000
18	C	52	ILE	0	-0.014	-0.013	9.730	0.468	0.468	0.000	0.000	0.000	0.000
19	C	53	LYS	1	0.860	0.925	4.676	24.400	24.453	-0.001	-0.002	-0.050	0.000
20	C	54	ARG	1	0.921	0.959	10.029	14.792	14.792	0.000	0.000	0.000	0.000
21	C	55	MET	0	0.000	-0.004	13.532	0.739	0.739	0.000	0.000	0.000	0.000
22	C	56	GLN	0	0.007	-0.004	10.429	-0.298	-0.298	0.000	0.000	0.000	0.000
23	C	57	GLU	-1	-0.915	-0.936	12.924	-15.594	-15.594	0.000	0.000	0.000	0.000
24	C	58	LEU	0	-0.044	-0.026	14.642	0.559	0.559	0.000	0.000	0.000	0.000
25	C	59	GLY	0	-0.023	0.004	17.294	0.626	0.626	0.000	0.000	0.000	0.000
26	C	60	PHE	0	-0.049	-0.012	17.312	0.438	0.438	0.000	0.000	0.000	0.000
27	C	61	THR	0	-0.003	-0.042	16.310	-0.754	-0.754	0.000	0.000	0.000	0.000
28	C	62	LEU	0	0.026	-0.013	11.161	0.065	0.065	0.000	0.000	0.000	0.000
29	C	63	ASN	0	0.000	0.008	15.176	-0.003	-0.003	0.000	0.000	0.000	0.000
30	C	64	GLU	-1	-0.767	-0.848	18.618	-11.330	-11.330	0.000	0.000	0.000	0.000
31	C	65	ILE	0	-0.003	0.001	13.791	0.198	0.198	0.000	0.000	0.000	0.000
32	C	66	ASP	-1	-0.831	-0.891	16.319	-14.095	-14.095	0.000	0.000	0.000	0.000
33	C	67	LYS	1	0.870	0.934	17.411	10.064	10.064	0.000	0.000	0.000	0.000
34	C	68	LEU	0	-0.021	-0.016	19.263	0.360	0.360	0.000	0.000	0.000	0.000
35	C	69	LEU	0	-0.029	-0.020	14.152	0.092	0.092	0.000	0.000	0.000	0.000
36	C	70	GLY	0	0.014	0.010	18.741	-0.009	-0.009	0.000	0.000	0.000	0.000
37	C	71	VAL	0	0.029	0.004	21.586	0.326	0.326	0.000	0.000	0.000	0.000
38	C	72	VAL	0	-0.074	-0.028	18.637	0.228	0.228	0.000	0.000	0.000	0.000
39	C	73	ASP	-1	-0.824	-0.875	18.362	-13.787	-13.787	0.000	0.000	0.000	0.000
40	C	74	ARG	1	0.883	0.948	21.515	10.061	10.061	0.000	0.000	0.000	0.000
41	C	75	ASP	-1	-0.817	-0.903	22.190	-11.475	-11.475	0.000	0.000	0.000	0.000
42	C	76	GLU	-1	-0.801	-0.899	25.482	-8.629	-8.629	0.000	0.000	0.000	0.000
43	C	77	ALA	0	-0.045	-0.024	26.904	0.159	0.159	0.000	0.000	0.000	0.000
44	C	78	LYS	1	0.890	0.951	19.886	12.591	12.591	0.000	0.000	0.000	0.000
45	C	79	CYS	0	-0.014	-0.003	25.370	-0.163	-0.163	0.000	0.000	0.000	0.000
46	C	80	ARG	1	0.814	0.902	27.232	8.765	8.765	0.000	0.000	0.000	0.000
47	C	81	ASP	-1	-0.838	-0.923	29.054	-9.220	-9.220	0.000	0.000	0.000	0.000
48	C	82	MET	0	-0.015	0.000	23.840	-0.150	-0.150	0.000	0.000	0.000	0.000
49	C	83	TYR	0	0.013	0.011	29.047	-0.082	-0.082	0.000	0.000	0.000	0.000
50	C	84	ASP	-1	-0.816	-0.906	31.648	-8.097	-8.097	0.000	0.000	0.000	0.000
51	C	85	PHE	0	-0.007	-0.002	22.017	-0.083	-0.083	0.000	0.000	0.000	0.000
52	C	86	THR	0	-0.057	-0.048	27.230	-0.097	-0.097	0.000	0.000	0.000	0.000
53	C	87	ILE	0	0.024	0.015	28.656	-0.020	-0.020	0.000	0.000	0.000	0.000
54	C	88	LEU	0	-0.009	-0.002	28.721	-0.004	-0.004	0.000	0.000	0.000	0.000
55	C	89	LYS	1	0.837	0.908	23.139	10.567	10.567	0.000	0.000	0.000	0.000
56	C	90	ILE	0	0.004	0.005	26.860	-0.114	-0.114	0.000	0.000	0.000	0.000
57	C	91	GLU	-1	-0.810	-0.892	29.237	-7.994	-7.994	0.000	0.000	0.000	0.000
58	C	92	ASP	-1	-0.853	-0.912	25.815	-9.858	-9.858	0.000	0.000	0.000	0.000
59	C	93	ILE	0	-0.013	-0.010	23.553	-0.068	-0.068	0.000	0.000	0.000	0.000
60	C	94	GLN	0	-0.010	0.000	27.054	-0.140	-0.140	0.000	0.000	0.000	0.000
61	C	95	ARG	1	0.836	0.895	29.649	8.656	8.656	0.000	0.000	0.000	0.000
62	C	96	LYS	1	0.854	0.908	23.917	10.173	10.173	0.000	0.000	0.000	0.000
63	C	97	ILE	0	0.007	0.009	26.959	-0.035	-0.035	0.000	0.000	0.000	0.000
64	C	98	GLU	-1	-0.864	-0.924	29.187	-7.620	-7.620	0.000	0.000	0.000	0.000
65	C	99	ASP	-1	-0.862	-0.919	30.312	-8.276	-8.276	0.000	0.000	0.000	0.000
66	C	100	LEU	0	-0.016	-0.012	24.954	0.033	0.033	0.000	0.000	0.000	0.000
67	C	101	LYS	1	0.869	0.932	29.305	8.726	8.726	0.000	0.000	0.000	0.000
68	C	102	ARG	1	0.760	0.867	32.045	8.005	8.005	0.000	0.000	0.000	0.000
69	C	103	ILE	0	0.014	0.003	29.334	0.122	0.122	0.000	0.000	0.000	0.000
70	C	104	GLU	-1	-0.841	-0.910	30.027	-8.714	-8.714	0.000	0.000	0.000	0.000
71	C	105	ARG	1	0.971	0.972	31.696	7.723	7.723	0.000	0.000	0.000	0.000
72	C	106	MET	0	-0.023	-0.001	33.554	0.200	0.200	0.000	0.000	0.000	0.000
73	C	107	LEU	0	-0.004	-0.007	29.316	0.064	0.064	0.000	0.000	0.000	0.000
74	C	108	MET	0	-0.035	-0.011	32.515	0.085	0.085	0.000	0.000	0.000	0.000
75	C	109	ASP	-1	-0.773	-0.850	35.607	-6.874	-6.874	0.000	0.000	0.000	0.000
76	C	110	LEU	0	-0.036	-0.021	34.408	0.132	0.132	0.000	0.000	0.000	0.000
77	C	111	LYS	1	0.896	0.936	33.630	7.933	7.933	0.000	0.000	0.000	0.000
78	C	112	GLU	-1	-0.868	-0.928	36.698	-7.369	-7.369	0.000	0.000	0.000	0.000
79	C	113	ARG	1	0.724	0.835	39.974	7.067	7.067	0.000	0.000	0.000	0.000
80	C	114	CYS	0	-0.049	-0.005	37.990	0.046	0.046	0.000	0.000	0.000	0.000
81	C	115	PRO	0	-0.008	-0.021	40.401	0.078	0.078	0.000	0.000	0.000	0.000
82	C	116	GLU	-1	-0.790	-0.904	37.618	-7.481	-7.481	0.000	0.000	0.000	0.000
83	C	117	ASN	0	-0.028	-0.006	38.434	-0.143	-0.143	0.000	0.000	0.000	0.000
84	C	118	LYS	1	0.780	0.885	39.797	6.928	6.928	0.000	0.000	0.000	0.000
85	C	119	ASP	-1	-0.843	-0.923	40.956	-6.998	-6.998	0.000	0.000	0.000	0.000
86	C	120	ILE	0	-0.026	-0.010	40.251	-0.136	-0.136	0.000	0.000	0.000	0.000
87	C	121	TYR	0	-0.087	-0.054	38.862	-0.131	-0.131	0.000	0.000	0.000	0.000
88	C	122	GLU	-1	-0.912	-0.943	35.898	-8.395	-8.395	0.000	0.000	0.000	0.000
89	C	123	CYS	0	-0.097	-0.029	35.371	-0.184	-0.184	0.000	0.000	0.000	0.000
90	C	124	PRO	0	0.041	0.026	30.514	-0.084	-0.084	0.000	0.000	0.000	0.000
91	C	125	ILE	0	-0.006	-0.015	31.531	-0.082	-0.082	0.000	0.000	0.000	0.000
92	C	126	ILE	0	-0.019	-0.014	26.232	-0.117	-0.117	0.000	0.000	0.000	0.000
93	C	127	GLU	-1	-0.871	-0.958	25.817	-10.015	-10.015	0.000	0.000	0.000	0.000
94	C	128	THR	0	-0.035	-0.003	25.924	-0.144	-0.144	0.000	0.000	0.000	0.000
95	C	129	LEU	0	-0.066	-0.032	25.872	-0.055	-0.055	0.000	0.000	0.000	0.000
96	C	130	MET	0	-0.074	-0.016	20.905	-0.850	-0.850	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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