FMO DATABASE

FMODB ID: NNQZQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-857195.491666
FMO2-HF: Nuclear repulsion	814360.482294
FMO2-HF: Total energy	-42835.009372
FMO2-MP2: Total energy	-42961.526326

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.
-23.666	-13.481	13.69	-10.397	-13.476	-0.022

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 : 0.039 / q_NPA : 0.027

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	0.004	-0.007	2.353	-4.937	0.041	3.464	-4.122	-4.319	0.022
4	A	327	ASP	-1	-0.924	-0.968	3.075	-9.514	-7.009	0.095	-1.251	-1.349	-0.009
5	A	328	ASP	-1	-0.968	-0.974	5.117	-2.877	-2.733	-0.001	-0.011	-0.132	0.000
6	A	329	MET	0	-0.078	-0.028	7.835	0.490	0.490	0.000	0.000	0.000	0.000
7	A	330	ILE	0	0.000	0.008	9.775	-0.045	-0.045	0.000	0.000	0.000	0.000
8	A	331	ILE	0	0.004	-0.007	12.508	0.043	0.043	0.000	0.000	0.000	0.000
9	A	332	LEU	0	0.019	0.010	16.051	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	333	LYN	0	0.028	0.018	17.850	0.013	0.013	0.000	0.000	0.000	0.000
11	A	334	GLY	0	-0.019	-0.007	21.051	0.009	0.009	0.000	0.000	0.000	0.000
12	A	335	VAL	0	-0.006	0.005	18.124	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	336	ASN	0	-0.024	-0.023	16.066	0.013	0.013	0.000	0.000	0.000	0.000
14	A	337	ILE	0	0.010	0.003	11.897	0.039	0.039	0.000	0.000	0.000	0.000
15	A	338	PHE	0	0.046	0.009	9.873	-0.092	-0.092	0.000	0.000	0.000	0.000
16	A	339	PRO	0	0.026	0.020	6.069	0.158	0.158	0.000	0.000	0.000	0.000
17	A	340	ILE	0	0.063	0.037	5.541	0.388	0.388	0.000	0.000	0.000	0.000
18	A	341	GLN	0	-0.012	-0.026	7.237	-0.052	-0.052	0.000	0.000	0.000	0.000
19	A	342	ILE	0	-0.013	-0.010	9.509	-0.037	-0.037	0.000	0.000	0.000	0.000
20	A	343	GLU	-1	-0.868	-0.900	4.813	4.011	4.080	-0.001	-0.001	-0.066	0.000
21	A	344	THR	0	-0.019	-0.026	8.659	-0.191	-0.191	0.000	0.000	0.000	0.000
22	A	345	ILE	0	-0.013	0.001	11.080	-0.070	-0.070	0.000	0.000	0.000	0.000
23	A	346	LEU	0	-0.028	-0.023	10.495	-0.079	-0.079	0.000	0.000	0.000	0.000
24	A	347	LEU	0	0.004	-0.005	8.823	-0.070	-0.070	0.000	0.000	0.000	0.000
25	A	348	GLN	0	-0.055	-0.012	13.025	-0.056	-0.056	0.000	0.000	0.000	0.000
26	A	349	PHE	0	-0.041	-0.006	16.290	-0.075	-0.075	0.000	0.000	0.000	0.000
27	A	350	LYS	1	0.952	0.983	17.598	-0.244	-0.244	0.000	0.000	0.000	0.000
28	A	351	GLU	-1	-0.914	-0.976	20.082	0.319	0.319	0.000	0.000	0.000	0.000
29	A	352	LEU	0	-0.030	-0.006	15.329	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	353	GLY	0	-0.026	-0.012	14.618	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	354	SER	0	0.033	0.004	9.754	-0.044	-0.044	0.000	0.000	0.000	0.000
32	A	355	ASP	-1	-0.889	-0.921	8.373	1.679	1.679	0.000	0.000	0.000	0.000
33	A	356	TYR	0	-0.030	-0.073	4.668	-0.457	-0.426	-0.001	-0.005	-0.025	0.000
34	A	357	LEU	0	-0.046	-0.025	7.836	0.186	0.186	0.000	0.000	0.000	0.000
35	A	358	ILE	0	0.006	0.011	7.590	-0.139	-0.139	0.000	0.000	0.000	0.000
36	A	359	THR	0	-0.021	-0.019	9.963	-0.112	-0.112	0.000	0.000	0.000	0.000
37	A	360	LEU	0	-0.016	0.000	12.004	0.021	0.021	0.000	0.000	0.000	0.000
38	A	361	GLU	-1	-0.915	-0.969	14.653	0.054	0.054	0.000	0.000	0.000	0.000
39	A	362	THR	0	-0.003	-0.017	18.043	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	363	ALA	0	-0.027	0.006	21.556	0.000	0.000	0.000	0.000	0.000	0.000
41	A	364	GLU	-1	-0.962	-0.998	24.048	0.018	0.018	0.000	0.000	0.000	0.000
42	A	365	SER	0	-0.063	-0.018	26.996	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	366	ASN	0	-0.001	-0.002	23.410	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	367	ASP	-1	-0.806	-0.908	19.155	-0.067	-0.067	0.000	0.000	0.000	0.000
45	A	368	GLU	-1	-0.973	-0.983	19.531	0.104	0.104	0.000	0.000	0.000	0.000
46	A	369	MET	0	0.001	0.007	12.726	0.017	0.017	0.000	0.000	0.000	0.000
47	A	370	THR	0	-0.012	-0.009	15.204	0.008	0.008	0.000	0.000	0.000	0.000
48	A	371	VAL	0	-0.015	-0.013	11.775	0.036	0.036	0.000	0.000	0.000	0.000
49	A	372	GLU	-1	-0.858	-0.921	12.831	0.256	0.256	0.000	0.000	0.000	0.000
50	A	373	VAL	0	0.044	0.011	12.193	0.136	0.136	0.000	0.000	0.000	0.000
51	A	374	GLU	-1	-0.754	-0.844	13.136	0.478	0.478	0.000	0.000	0.000	0.000
52	A	375	LEU	0	-0.005	0.010	15.494	0.025	0.025	0.000	0.000	0.000	0.000
53	A	376	SER	0	0.024	0.010	18.004	0.012	0.012	0.000	0.000	0.000	0.000
54	A	377	GLN	0	-0.001	-0.026	19.128	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	378	LEU	0	-0.054	-0.034	21.600	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	379	PHE	0	0.008	0.013	22.500	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	380	THR	0	-0.005	-0.014	24.215	0.002	0.002	0.000	0.000	0.000	0.000
58	A	381	ASP	-1	-0.917	-0.942	27.148	0.180	0.180	0.000	0.000	0.000	0.000
59	A	382	ASP	-1	-0.811	-0.892	28.690	0.153	0.153	0.000	0.000	0.000	0.000
60	A	383	TYR	0	0.045	0.001	26.930	0.006	0.006	0.000	0.000	0.000	0.000
61	A	384	GLY	0	0.030	0.023	29.103	0.004	0.004	0.000	0.000	0.000	0.000
62	A	385	ARG	1	0.863	0.908	27.826	-0.151	-0.151	0.000	0.000	0.000	0.000
63	A	386	LEU	0	0.023	0.028	22.739	0.011	0.011	0.000	0.000	0.000	0.000
64	A	387	GLN	0	-0.021	-0.005	24.568	0.012	0.012	0.000	0.000	0.000	0.000
65	A	388	ALA	0	-0.046	-0.021	25.896	0.003	0.003	0.000	0.000	0.000	0.000
66	A	389	LEU	0	0.036	0.026	20.468	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	390	THR	0	0.013	-0.007	21.050	0.022	0.022	0.000	0.000	0.000	0.000
68	A	391	ARG	1	0.912	0.966	21.651	-0.133	-0.133	0.000	0.000	0.000	0.000
69	A	392	GLU	-1	-0.797	-0.869	22.029	0.196	0.196	0.000	0.000	0.000	0.000
70	A	393	ILE	0	0.035	0.024	16.584	0.001	0.001	0.000	0.000	0.000	0.000
71	A	394	THR	0	-0.056	-0.042	18.545	0.010	0.010	0.000	0.000	0.000	0.000
72	A	395	ARG	1	0.800	0.883	20.283	-0.180	-0.180	0.000	0.000	0.000	0.000
73	A	396	GLN	0	0.022	-0.005	18.600	0.014	0.014	0.000	0.000	0.000	0.000
74	A	397	LEU	0	0.020	0.012	13.693	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	398	LYS	1	0.870	0.944	17.140	-0.132	-0.132	0.000	0.000	0.000	0.000
76	A	399	ASP	-1	-0.966	-0.989	19.967	0.122	0.122	0.000	0.000	0.000	0.000
77	A	400	GLU	-1	-0.893	-0.916	14.755	0.158	0.158	0.000	0.000	0.000	0.000
78	A	401	ILE	0	-0.047	-0.037	13.510	-0.025	-0.025	0.000	0.000	0.000	0.000
79	A	402	LEU	0	-0.027	-0.002	16.671	-0.041	-0.041	0.000	0.000	0.000	0.000
80	A	403	VAL	0	0.001	0.001	17.711	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	404	THR	0	-0.049	-0.038	19.126	0.024	0.024	0.000	0.000	0.000	0.000
82	A	405	PRO	0	0.043	0.046	16.254	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	406	ARG	1	0.945	0.969	18.248	-0.192	-0.192	0.000	0.000	0.000	0.000
84	A	407	VAL	0	0.037	0.018	16.892	0.029	0.029	0.000	0.000	0.000	0.000
85	A	408	LYS	1	0.793	0.884	17.083	-0.278	-0.278	0.000	0.000	0.000	0.000
86	A	409	LEU	0	0.021	0.019	16.994	0.048	0.048	0.000	0.000	0.000	0.000
87	A	410	VAL	0	-0.008	-0.003	15.643	-0.049	-0.049	0.000	0.000	0.000	0.000
88	A	411	PRO	0	0.028	0.002	18.437	0.029	0.029	0.000	0.000	0.000	0.000
89	A	412	LYS	1	0.985	0.999	17.142	-0.377	-0.377	0.000	0.000	0.000	0.000
90	A	413	GLY	0	-0.105	-0.066	15.975	-0.044	-0.044	0.000	0.000	0.000	0.000
91	A	414	ALA	0	-0.033	-0.005	16.550	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	415	LEU	0	-0.011	0.006	10.983	-0.032	-0.032	0.000	0.000	0.000	0.000
93	A	416	PRO	0	-0.011	-0.023	10.907	0.018	0.018	0.000	0.000	0.000	0.000
94	A	417	LYS	1	0.829	0.909	9.761	-0.585	-0.585	0.000	0.000	0.000	0.000
95	A	418	SER	0	-0.074	-0.034	9.440	0.091	0.091	0.000	0.000	0.000	0.000
96	A	419	GLU	-1	-0.796	-0.897	6.307	-0.351	-0.351	0.000	0.000	0.000	0.000
97	A	420	GLY	0	-0.053	-0.020	7.413	0.228	0.228	0.000	0.000	0.000	0.000
98	A	421	LYS	1	0.893	0.931	3.417	-0.807	-0.432	0.009	-0.112	-0.272	0.000
99	A	422	ALA	0	0.007	0.018	2.143	-3.150	-1.978	4.221	-2.351	-3.041	-0.013
100	A	423	VAL	0	0.045	0.011	2.232	-3.271	-3.596	5.303	-1.973	-3.005	-0.024
101	A	424	ARG	1	0.867	0.932	2.550	-3.998	-2.833	0.602	-0.562	-1.206	0.002
102	A	425	VAL	0	-0.002	0.006	4.432	0.037	0.108	-0.001	-0.009	-0.061	0.000
103	A	426	LYS	1	0.923	0.968	7.060	-0.498	-0.498	0.000	0.000	0.000	0.000
104	A	427	ASP	-1	-0.774	-0.876	10.153	-0.119	-0.119	0.000	0.000	0.000	0.000
105	A	428	LEU	0	-0.055	-0.026	12.679	-0.046	-0.046	0.000	0.000	0.000	0.000
106	A	429	ARG	1	0.752	0.860	14.625	0.159	0.159	0.000	0.000	0.000	0.000
107	A	430	LYS	1	0.907	0.952	17.736	0.071	0.071	0.000	0.000	0.000	0.000
108	A	431	THR	0	0.036	0.009	17.497	0.011	0.011	0.000	0.000	0.000	0.000
109	A	432	PHE	0	-0.018	0.006	19.632	0.001	0.001	0.000	0.000	0.000	0.000

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