FMO DATABASE

FMODB ID: 72M1K

Calculation Name: 4L8R-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4L8R

Chain ID: C

ChEMBL ID:

UniProt ID: Q8IV48

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	73
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-503884.741031
FMO2-HF: Nuclear repulsion	472895.232454
FMO2-HF: Total energy	-30989.508577
FMO2-MP2: Total energy	-31082.348137

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:127:ASP)

Summations of interaction energy for fragment #1(C:127:ASP)

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.
-175.135	-171.523	0.046	-1.818	-1.839	0.009

Interaction energy analysis for fragmet #1(C:127:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.863 / q_NPA : -0.930

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	C	129	GLU	-1	-0.975	-1.006	3.537	39.676	42.903	0.048	-1.730	-1.544	0.009
4	C	130	THR	0	0.048	0.018	4.162	-0.832	-0.660	-0.001	-0.029	-0.142	0.000
5	C	131	ASP	-1	-0.814	-0.839	6.703	21.139	21.139	0.000	0.000	0.000	0.000
6	C	132	GLU	-1	-0.789	-0.914	9.966	21.248	21.248	0.000	0.000	0.000	0.000
7	C	133	SER	0	-0.044	-0.067	12.906	-1.838	-1.838	0.000	0.000	0.000	0.000
8	C	134	VAL	0	-0.095	-0.045	11.531	-2.070	-2.070	0.000	0.000	0.000	0.000
9	C	135	LEU	0	-0.018	-0.011	9.498	-1.944	-1.944	0.000	0.000	0.000	0.000
10	C	136	MET	0	0.009	0.006	13.260	-1.974	-1.974	0.000	0.000	0.000	0.000
11	C	137	ARG	1	0.932	0.977	15.079	-20.595	-20.595	0.000	0.000	0.000	0.000
12	C	138	ARG	1	0.823	0.901	10.348	-27.242	-27.242	0.000	0.000	0.000	0.000
13	C	139	GLN	0	0.053	0.036	16.822	0.129	0.129	0.000	0.000	0.000	0.000
14	C	140	LYS	1	0.979	1.004	18.329	-13.750	-13.750	0.000	0.000	0.000	0.000
15	C	141	GLN	0	-0.017	-0.019	19.190	-0.056	-0.056	0.000	0.000	0.000	0.000
16	C	142	ILE	0	-0.001	-0.005	17.155	-0.615	-0.615	0.000	0.000	0.000	0.000
17	C	143	ASN	0	0.018	0.003	21.451	-0.492	-0.492	0.000	0.000	0.000	0.000
18	C	144	TYR	0	-0.020	-0.011	24.004	-0.500	-0.500	0.000	0.000	0.000	0.000
19	C	145	GLY	0	-0.054	-0.022	24.881	-0.452	-0.452	0.000	0.000	0.000	0.000
20	C	146	LYS	1	0.922	0.944	21.076	-14.842	-14.842	0.000	0.000	0.000	0.000
21	C	147	ASN	0	-0.020	0.010	26.686	-0.168	-0.168	0.000	0.000	0.000	0.000
22	C	148	THR	0	-0.046	-0.003	29.424	-0.401	-0.401	0.000	0.000	0.000	0.000
23	C	149	ILE	0	0.131	0.037	31.608	0.117	0.117	0.000	0.000	0.000	0.000
24	C	150	ALA	0	0.043	0.019	31.830	-0.023	-0.023	0.000	0.000	0.000	0.000
25	C	151	TYR	0	-0.021	-0.006	24.860	0.516	0.516	0.000	0.000	0.000	0.000
26	C	152	ASP	-1	-0.801	-0.928	30.039	10.413	10.413	0.000	0.000	0.000	0.000
27	C	153	ARG	1	0.867	0.938	32.247	-8.486	-8.486	0.000	0.000	0.000	0.000
28	C	154	TYR	0	-0.014	-0.009	25.469	0.009	0.009	0.000	0.000	0.000	0.000
29	C	155	ILE	0	-0.041	-0.019	27.795	0.030	0.030	0.000	0.000	0.000	0.000
30	C	156	LYS	1	0.887	0.972	30.414	-8.704	-8.704	0.000	0.000	0.000	0.000
31	C	157	GLU	-1	-0.942	-0.963	33.771	8.652	8.652	0.000	0.000	0.000	0.000
32	C	158	VAL	0	0.150	0.120	28.793	0.037	0.037	0.000	0.000	0.000	0.000
33	C	159	PRO	0	-0.089	-0.050	30.089	0.353	0.353	0.000	0.000	0.000	0.000
34	C	160	ARG	1	0.789	0.833	22.547	-12.501	-12.501	0.000	0.000	0.000	0.000
35	C	161	HIS	0	0.064	0.045	25.049	0.378	0.378	0.000	0.000	0.000	0.000
36	C	162	LEU	0	0.000	0.001	20.766	-0.252	-0.252	0.000	0.000	0.000	0.000
37	C	163	ARG	1	0.943	0.956	25.027	-9.913	-9.913	0.000	0.000	0.000	0.000
38	C	164	GLN	0	-0.018	-0.013	27.656	-0.516	-0.516	0.000	0.000	0.000	0.000
39	C	165	PRO	0	-0.046	-0.009	25.016	0.001	0.001	0.000	0.000	0.000	0.000
40	C	166	GLY	0	0.023	0.016	24.198	0.236	0.236	0.000	0.000	0.000	0.000
41	C	167	ILE	0	0.029	0.017	24.397	0.323	0.323	0.000	0.000	0.000	0.000
42	C	168	HIS	0	0.040	0.022	25.977	0.204	0.204	0.000	0.000	0.000	0.000
43	C	169	PRO	0	0.054	0.034	24.086	0.645	0.645	0.000	0.000	0.000	0.000
44	C	170	LYS	1	0.966	0.990	15.546	-17.031	-17.031	0.000	0.000	0.000	0.000
45	C	171	THR	0	-0.033	-0.009	18.423	-0.116	-0.116	0.000	0.000	0.000	0.000
46	C	172	PRO	0	0.014	0.011	16.401	0.769	0.769	0.000	0.000	0.000	0.000
47	C	173	ASN	0	0.025	0.002	11.453	1.178	1.178	0.000	0.000	0.000	0.000
48	C	174	LYS	1	0.968	0.954	12.106	-19.840	-19.840	0.000	0.000	0.000	0.000
49	C	175	PHE	0	0.088	0.054	8.004	-0.358	-0.358	0.000	0.000	0.000	0.000
50	C	176	LYS	1	0.966	1.002	7.215	-21.709	-21.709	0.000	0.000	0.000	0.000
51	C	177	LYS	1	0.975	1.013	3.985	-47.788	-47.575	-0.001	-0.059	-0.153	0.000
52	C	178	TYR	0	0.014	-0.004	7.530	-1.727	-1.727	0.000	0.000	0.000	0.000
53	C	179	SER	0	0.067	0.038	10.860	0.217	0.217	0.000	0.000	0.000	0.000
54	C	180	ARG	1	0.950	0.956	13.355	-16.460	-16.460	0.000	0.000	0.000	0.000
55	C	181	ARG	1	1.022	0.995	16.168	-14.090	-14.090	0.000	0.000	0.000	0.000
56	C	182	SER	0	0.025	0.028	14.445	-0.343	-0.343	0.000	0.000	0.000	0.000
57	C	183	TRP	0	-0.022	-0.009	13.822	0.022	0.022	0.000	0.000	0.000	0.000
58	C	184	ASP	-1	-0.779	-0.904	16.161	15.256	15.256	0.000	0.000	0.000	0.000
59	C	185	GLN	0	0.001	0.009	19.513	-0.977	-0.977	0.000	0.000	0.000	0.000
60	C	186	GLN	0	-0.012	-0.007	13.547	-0.580	-0.580	0.000	0.000	0.000	0.000
61	C	187	ILE	0	-0.012	0.000	18.862	-0.572	-0.572	0.000	0.000	0.000	0.000
62	C	188	LYS	1	0.916	0.958	21.077	-11.802	-11.802	0.000	0.000	0.000	0.000
63	C	189	LEU	0	0.021	-0.001	21.469	-0.476	-0.476	0.000	0.000	0.000	0.000
64	C	190	TRP	0	-0.008	0.004	21.538	-0.130	-0.130	0.000	0.000	0.000	0.000
65	C	191	LYS	1	0.941	0.951	23.619	-12.200	-12.200	0.000	0.000	0.000	0.000
66	C	192	VAL	0	-0.025	-0.002	26.454	-0.375	-0.375	0.000	0.000	0.000	0.000
67	C	193	ALA	0	0.037	0.014	26.165	-0.354	-0.354	0.000	0.000	0.000	0.000
68	C	194	LEU	0	-0.005	-0.008	25.819	-0.231	-0.231	0.000	0.000	0.000	0.000
69	C	195	HIS	1	0.807	0.902	29.082	-10.016	-10.016	0.000	0.000	0.000	0.000
70	C	196	PHE	0	0.010	0.038	31.673	-0.236	-0.236	0.000	0.000	0.000	0.000
71	C	197	TRP	0	-0.043	-0.028	30.321	-0.029	-0.029	0.000	0.000	0.000	0.000
72	C	198	ASP	-1	-0.853	-0.930	35.126	8.897	8.897	0.000	0.000	0.000	0.000
73	C	199	PRO	0	-0.004	0.008	35.850	0.026	0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:127:ASP)