FMO DATABASE

FMODB ID: 89MGY

Calculation Name: 3LAX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LAX

Chain ID: A

ChEMBL ID:

UniProt ID: A6L0Y5

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	109
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-856447.128651
FMO2-HF: Nuclear repulsion	813612.918125
FMO2-HF: Total energy	-42834.210525
FMO2-MP2: Total energy	-42960.790657

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:324:SER)

Summations of interaction energy for fragment #1(A:324:SER)

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.
-20.558	-21.918	27.809	-11.398	-15.048	-0.002

Interaction energy analysis for fragmet #1(A:324:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.025

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	A	326	ALA	0	-0.001	-0.012	2.096	-5.110	-3.048	7.358	-4.349	-5.071	0.034
4	A	327	ASP	-1	-0.922	-0.966	3.575	-8.129	-7.140	0.044	-0.053	-0.980	0.001
5	A	328	ASP	-1	-0.973	-0.980	5.226	-2.605	-2.486	-0.001	-0.010	-0.106	0.000
6	A	329	MET	0	-0.048	0.000	7.975	0.508	0.508	0.000	0.000	0.000	0.000
7	A	330	ILE	0	0.005	0.009	9.667	0.006	0.006	0.000	0.000	0.000	0.000
8	A	331	ILE	0	0.002	-0.004	12.362	0.012	0.012	0.000	0.000	0.000	0.000
9	A	332	LEU	0	0.016	0.005	16.023	0.017	0.017	0.000	0.000	0.000	0.000
10	A	333	LYN	0	0.034	0.021	17.787	0.002	0.002	0.000	0.000	0.000	0.000
11	A	334	GLY	0	-0.028	-0.012	20.950	0.004	0.004	0.000	0.000	0.000	0.000
12	A	335	VAL	0	-0.005	0.004	17.787	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	336	ASN	0	-0.047	-0.048	15.895	0.045	0.045	0.000	0.000	0.000	0.000
14	A	337	ILE	0	0.005	0.003	11.584	0.026	0.026	0.000	0.000	0.000	0.000
15	A	338	PHE	0	0.027	-0.003	9.659	-0.054	-0.054	0.000	0.000	0.000	0.000
16	A	339	PRO	0	0.025	0.022	5.859	0.117	0.117	0.000	0.000	0.000	0.000
17	A	340	ILE	0	0.077	0.041	5.940	0.327	0.327	0.000	0.000	0.000	0.000
18	A	341	GLN	0	-0.025	-0.046	6.991	0.033	0.033	0.000	0.000	0.000	0.000
19	A	342	ILE	0	-0.008	-0.005	9.341	0.012	0.012	0.000	0.000	0.000	0.000
20	A	343	GLU	-1	-0.892	-0.913	4.416	1.072	1.149	-0.001	-0.009	-0.066	0.000
21	A	344	THR	0	-0.020	-0.019	8.488	-0.089	-0.089	0.000	0.000	0.000	0.000
22	A	345	ILE	0	-0.016	0.001	10.890	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	346	LEU	0	-0.033	-0.026	10.278	-0.028	-0.028	0.000	0.000	0.000	0.000
24	A	347	LEU	0	0.019	-0.002	9.201	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	348	GLN	0	-0.046	-0.007	12.858	-0.026	-0.026	0.000	0.000	0.000	0.000
26	A	349	PHE	0	-0.049	-0.008	16.110	-0.038	-0.038	0.000	0.000	0.000	0.000
27	A	350	LYS	1	0.956	0.977	17.463	-0.162	-0.162	0.000	0.000	0.000	0.000
28	A	351	GLU	-1	-0.929	-0.979	19.933	0.221	0.221	0.000	0.000	0.000	0.000
29	A	352	LEU	0	-0.035	-0.006	15.232	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	353	GLY	0	-0.023	-0.011	14.580	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	354	SER	0	-0.005	-0.012	9.858	0.013	0.013	0.000	0.000	0.000	0.000
32	A	355	ASP	-1	-0.881	-0.935	8.636	1.340	1.340	0.000	0.000	0.000	0.000
33	A	356	TYR	0	-0.031	-0.067	4.573	0.151	0.184	-0.001	-0.005	-0.027	0.000
34	A	357	LEU	0	-0.048	-0.025	7.896	0.282	0.282	0.000	0.000	0.000	0.000
35	A	358	ILE	0	0.004	0.009	7.496	-0.209	-0.209	0.000	0.000	0.000	0.000
36	A	359	THR	0	-0.006	-0.010	10.028	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	360	LEU	0	-0.031	-0.009	11.971	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	361	GLU	-1	-0.924	-0.973	14.721	0.125	0.125	0.000	0.000	0.000	0.000
39	A	362	THR	0	-0.006	-0.010	18.086	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	363	ALA	0	-0.016	0.013	21.603	0.003	0.003	0.000	0.000	0.000	0.000
41	A	364	GLU	-1	-0.961	-0.995	24.104	0.031	0.031	0.000	0.000	0.000	0.000
42	A	365	SER	0	-0.085	-0.033	27.042	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	366	ASN	0	0.018	-0.001	24.878	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	367	ASP	-1	-0.830	-0.925	19.270	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	368	GLU	-1	-0.967	-0.982	19.648	0.106	0.106	0.000	0.000	0.000	0.000
46	A	369	MET	0	-0.014	0.000	13.190	0.030	0.030	0.000	0.000	0.000	0.000
47	A	370	THR	0	-0.024	-0.014	15.284	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	371	VAL	0	-0.003	-0.008	11.705	0.058	0.058	0.000	0.000	0.000	0.000
49	A	372	GLU	-1	-0.947	-0.973	12.921	0.330	0.330	0.000	0.000	0.000	0.000
50	A	373	VAL	0	0.033	0.004	12.291	0.134	0.134	0.000	0.000	0.000	0.000
51	A	374	GLU	-1	-0.756	-0.872	13.497	0.484	0.484	0.000	0.000	0.000	0.000
52	A	375	LEU	0	-0.012	0.007	15.489	0.001	0.001	0.000	0.000	0.000	0.000
53	A	376	SER	0	0.036	0.020	17.977	0.018	0.018	0.000	0.000	0.000	0.000
54	A	377	GLN	0	-0.013	-0.036	18.980	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	378	LEU	0	-0.049	-0.029	21.560	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	379	PHE	0	0.003	0.011	22.536	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	380	THR	0	-0.046	-0.032	24.185	0.001	0.001	0.000	0.000	0.000	0.000
58	A	381	ASP	-1	-0.897	-0.929	27.097	0.136	0.136	0.000	0.000	0.000	0.000
59	A	382	ASP	-1	-0.874	-0.941	28.574	0.121	0.121	0.000	0.000	0.000	0.000
60	A	383	TYR	0	0.034	-0.008	26.908	0.002	0.002	0.000	0.000	0.000	0.000
61	A	384	GLY	0	0.037	0.032	28.944	0.003	0.003	0.000	0.000	0.000	0.000
62	A	385	ARG	1	0.918	0.952	27.835	-0.113	-0.113	0.000	0.000	0.000	0.000
63	A	386	LEU	0	0.050	0.036	22.784	0.006	0.006	0.000	0.000	0.000	0.000
64	A	387	GLN	0	-0.014	-0.009	24.384	0.008	0.008	0.000	0.000	0.000	0.000
65	A	388	ALA	0	-0.060	-0.030	25.709	0.000	0.000	0.000	0.000	0.000	0.000
66	A	389	LEU	0	0.039	0.030	20.251	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	390	THR	0	0.025	0.005	20.970	0.015	0.015	0.000	0.000	0.000	0.000
68	A	391	ARG	1	0.908	0.960	21.462	-0.092	-0.092	0.000	0.000	0.000	0.000
69	A	392	GLU	-1	-0.814	-0.898	21.718	0.111	0.111	0.000	0.000	0.000	0.000
70	A	393	ILE	0	0.037	0.031	16.479	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	394	THR	0	-0.047	-0.034	18.421	0.004	0.004	0.000	0.000	0.000	0.000
72	A	395	ARG	1	0.809	0.898	20.101	-0.115	-0.115	0.000	0.000	0.000	0.000
73	A	396	GLN	0	0.024	-0.005	18.391	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	397	LEU	0	0.022	0.014	13.697	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	398	LYS	1	0.888	0.958	17.032	-0.076	-0.076	0.000	0.000	0.000	0.000
76	A	399	ASP	-1	-0.965	-0.985	19.823	0.036	0.036	0.000	0.000	0.000	0.000
77	A	400	GLU	-1	-0.885	-0.900	14.554	-0.064	-0.064	0.000	0.000	0.000	0.000
78	A	401	ILE	0	-0.057	-0.042	13.373	-0.025	-0.025	0.000	0.000	0.000	0.000
79	A	402	LEU	0	-0.023	-0.003	16.565	-0.022	-0.022	0.000	0.000	0.000	0.000
80	A	403	VAL	0	-0.005	-0.002	17.465	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	404	THR	0	-0.056	-0.049	18.902	0.014	0.014	0.000	0.000	0.000	0.000
82	A	405	PRO	0	0.043	0.050	16.000	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	406	ARG	1	0.947	0.969	18.038	-0.180	-0.180	0.000	0.000	0.000	0.000
84	A	407	VAL	0	0.041	0.018	16.639	0.035	0.035	0.000	0.000	0.000	0.000
85	A	408	LYS	1	0.882	0.933	17.136	-0.262	-0.262	0.000	0.000	0.000	0.000
86	A	409	LEU	0	0.033	0.029	17.091	0.045	0.045	0.000	0.000	0.000	0.000
87	A	410	VAL	0	-0.013	-0.002	15.654	-0.041	-0.041	0.000	0.000	0.000	0.000
88	A	411	PRO	0	0.023	-0.001	18.486	0.017	0.017	0.000	0.000	0.000	0.000
89	A	412	LYS	1	0.996	1.000	17.246	-0.300	-0.300	0.000	0.000	0.000	0.000
90	A	413	GLY	0	-0.110	-0.062	15.959	-0.036	-0.036	0.000	0.000	0.000	0.000
91	A	414	ALA	0	-0.042	-0.012	16.540	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	415	LEU	0	0.012	0.025	11.072	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	416	PRO	0	-0.016	-0.020	10.679	0.002	0.002	0.000	0.000	0.000	0.000
94	A	417	LYS	1	0.849	0.926	9.741	-0.554	-0.554	0.000	0.000	0.000	0.000
95	A	418	SER	0	-0.078	-0.037	9.413	0.072	0.072	0.000	0.000	0.000	0.000
96	A	419	GLU	-1	-0.802	-0.896	6.546	0.244	0.244	0.000	0.000	0.000	0.000
97	A	420	GLY	0	-0.043	-0.015	7.466	0.224	0.224	0.000	0.000	0.000	0.000
98	A	421	LYS	1	0.893	0.929	3.542	-1.524	-1.198	0.005	-0.086	-0.244	0.000
99	A	422	ALA	0	0.002	0.018	2.047	-2.004	-2.514	6.563	-2.874	-3.179	-0.012
100	A	423	VAL	0	0.045	0.006	2.005	0.697	-5.209	12.574	-3.119	-3.550	-0.029
101	A	424	ARG	1	0.899	0.962	2.373	-4.662	-3.294	1.269	-0.883	-1.754	0.004
102	A	425	VAL	0	0.012	0.016	4.478	-0.459	-0.377	-0.001	-0.010	-0.071	0.000
103	A	426	LYS	1	0.939	0.966	7.107	-0.597	-0.597	0.000	0.000	0.000	0.000
104	A	427	ASP	-1	-0.771	-0.875	10.132	-0.053	-0.053	0.000	0.000	0.000	0.000
105	A	428	LEU	0	-0.056	-0.031	12.683	-0.044	-0.044	0.000	0.000	0.000	0.000
106	A	429	ARG	1	0.777	0.887	14.655	0.074	0.074	0.000	0.000	0.000	0.000
107	A	430	LYS	1	0.910	0.947	17.720	0.019	0.019	0.000	0.000	0.000	0.000
108	A	431	THR	0	0.037	0.013	17.717	0.007	0.007	0.000	0.000	0.000	0.000
109	A	432	PHE	0	-0.026	0.004	19.625	-0.007	-0.007	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:324:SER)