FMO DATABASE

FMODB ID: JQG49

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	OptAll
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	-857185.381298
FMO2-HF: Nuclear repulsion	814350.081384
FMO2-HF: Total energy	-42835.299915
FMO2-MP2: Total energy	-42961.778938

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.
-46.516	-37.714	19.345	-13.577	-14.568	-0.082

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 : -0.045 / 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	0.007	-0.004	2.177	-5.061	-2.462	4.810	-3.530	-3.879	0.029
4	A	327	ASP	-1	-0.866	-0.942	1.954	-34.007	-32.612	11.296	-6.920	-5.772	-0.082
5	A	328	ASP	-1	-0.933	-0.960	4.399	-0.558	-0.356	-0.001	-0.029	-0.172	0.000
6	A	329	MET	0	-0.066	-0.026	7.347	0.407	0.407	0.000	0.000	0.000	0.000
7	A	330	ILE	0	0.011	0.019	9.600	0.097	0.097	0.000	0.000	0.000	0.000
8	A	331	ILE	0	0.000	-0.005	12.122	0.008	0.008	0.000	0.000	0.000	0.000
9	A	332	LEU	0	0.017	0.007	15.906	0.024	0.024	0.000	0.000	0.000	0.000
10	A	333	LYN	0	0.002	0.005	18.070	0.001	0.001	0.000	0.000	0.000	0.000
11	A	334	GLY	0	-0.010	0.008	20.933	0.005	0.005	0.000	0.000	0.000	0.000
12	A	335	VAL	0	-0.017	0.000	17.642	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	336	ASN	0	-0.005	-0.019	15.404	0.028	0.028	0.000	0.000	0.000	0.000
14	A	337	ILE	0	-0.009	-0.007	11.732	0.022	0.022	0.000	0.000	0.000	0.000
15	A	338	PHE	0	0.050	0.015	8.888	-0.041	-0.041	0.000	0.000	0.000	0.000
16	A	339	PRO	0	-0.001	0.010	6.087	0.107	0.107	0.000	0.000	0.000	0.000
17	A	340	ILE	0	0.062	0.032	5.014	0.401	0.401	0.000	0.000	0.000	0.000
18	A	341	GLN	0	-0.021	-0.022	6.814	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	342	ILE	0	-0.008	-0.012	9.765	0.022	0.022	0.000	0.000	0.000	0.000
20	A	343	GLU	-1	-0.868	-0.900	5.411	1.970	2.021	-0.001	0.000	-0.049	0.000
21	A	344	THR	0	-0.025	-0.028	8.928	-0.134	-0.134	0.000	0.000	0.000	0.000
22	A	345	ILE	0	-0.006	0.005	11.291	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	346	LEU	0	-0.025	-0.020	11.010	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	347	LEU	0	0.004	-0.007	9.433	-0.026	-0.026	0.000	0.000	0.000	0.000
25	A	348	GLN	0	-0.045	-0.008	13.508	-0.044	-0.044	0.000	0.000	0.000	0.000
26	A	349	PHE	0	-0.007	0.008	16.750	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	350	LYS	1	0.871	0.926	18.173	-0.032	-0.032	0.000	0.000	0.000	0.000
28	A	351	GLU	-1	-0.876	-0.936	20.345	0.053	0.053	0.000	0.000	0.000	0.000
29	A	352	LEU	0	-0.035	-0.015	15.892	0.000	0.000	0.000	0.000	0.000	0.000
30	A	353	GLY	0	-0.020	-0.009	15.160	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	354	SER	0	-0.016	-0.033	10.056	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	355	ASP	-1	-0.882	-0.911	9.278	0.618	0.618	0.000	0.000	0.000	0.000
33	A	356	TYR	0	-0.022	-0.068	5.227	-0.166	-0.166	0.000	0.000	0.000	0.000
34	A	357	LEU	0	-0.026	-0.017	8.399	0.112	0.112	0.000	0.000	0.000	0.000
35	A	358	ILE	0	0.032	0.025	8.089	-0.125	-0.125	0.000	0.000	0.000	0.000
36	A	359	THR	0	-0.036	-0.027	10.577	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	360	LEU	0	-0.009	0.006	12.465	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	361	GLU	-1	-0.853	-0.935	15.388	0.066	0.066	0.000	0.000	0.000	0.000
39	A	362	THR	0	-0.009	-0.027	18.771	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	363	ALA	0	0.010	0.027	22.284	0.003	0.003	0.000	0.000	0.000	0.000
41	A	364	GLU	-1	-0.926	-0.960	24.726	0.005	0.005	0.000	0.000	0.000	0.000
42	A	365	SER	0	-0.110	-0.062	27.684	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	366	ASN	0	-0.051	-0.023	24.272	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	367	ASP	-1	-0.790	-0.911	19.717	-0.032	-0.032	0.000	0.000	0.000	0.000
45	A	368	GLU	-1	-0.963	-0.969	20.274	0.029	0.029	0.000	0.000	0.000	0.000
46	A	369	MET	0	-0.001	-0.007	13.229	0.010	0.010	0.000	0.000	0.000	0.000
47	A	370	THR	0	-0.020	-0.002	15.252	0.004	0.004	0.000	0.000	0.000	0.000
48	A	371	VAL	0	-0.013	-0.013	12.478	0.027	0.027	0.000	0.000	0.000	0.000
49	A	372	GLU	-1	-0.813	-0.883	13.492	0.132	0.132	0.000	0.000	0.000	0.000
50	A	373	VAL	0	0.043	0.005	12.690	0.075	0.075	0.000	0.000	0.000	0.000
51	A	374	GLU	-1	-0.782	-0.867	13.825	0.178	0.178	0.000	0.000	0.000	0.000
52	A	375	LEU	0	0.004	0.007	15.896	0.002	0.002	0.000	0.000	0.000	0.000
53	A	376	SER	0	-0.002	0.002	18.645	0.007	0.007	0.000	0.000	0.000	0.000
54	A	377	GLN	0	0.003	-0.026	19.813	0.003	0.003	0.000	0.000	0.000	0.000
55	A	378	LEU	0	-0.046	-0.025	22.525	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	379	PHE	0	0.016	0.017	23.214	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	380	THR	0	-0.016	-0.023	25.019	0.004	0.004	0.000	0.000	0.000	0.000
58	A	381	ASP	-1	-0.920	-0.945	27.907	0.043	0.043	0.000	0.000	0.000	0.000
59	A	382	ASP	-1	-0.802	-0.878	29.289	0.038	0.038	0.000	0.000	0.000	0.000
60	A	383	TYR	0	0.040	0.002	27.411	0.000	0.000	0.000	0.000	0.000	0.000
61	A	384	GLY	0	0.038	0.026	29.364	0.001	0.001	0.000	0.000	0.000	0.000
62	A	385	ARG	1	0.854	0.896	28.345	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	386	LEU	0	0.039	0.033	23.061	0.002	0.002	0.000	0.000	0.000	0.000
64	A	387	GLN	0	-0.027	-0.001	25.008	0.003	0.003	0.000	0.000	0.000	0.000
65	A	388	ALA	0	-0.036	-0.019	26.302	0.000	0.000	0.000	0.000	0.000	0.000
66	A	389	LEU	0	0.028	0.021	21.086	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	390	THR	0	0.018	-0.012	21.584	0.008	0.008	0.000	0.000	0.000	0.000
68	A	391	ARG	1	0.909	0.968	22.055	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	392	GLU	-1	-0.795	-0.866	22.466	0.008	0.008	0.000	0.000	0.000	0.000
70	A	393	ILE	0	0.021	0.019	16.927	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	394	THR	0	-0.057	-0.054	18.757	0.002	0.002	0.000	0.000	0.000	0.000
72	A	395	ARG	1	0.795	0.889	20.566	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	396	GLN	0	0.017	-0.015	18.951	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	397	LEU	0	0.007	0.013	13.900	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	398	LYS	1	0.894	0.949	17.133	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	399	ASP	-1	-0.969	-0.993	19.836	-0.035	-0.035	0.000	0.000	0.000	0.000
77	A	400	GLU	-1	-0.883	-0.908	14.754	-0.183	-0.183	0.000	0.000	0.000	0.000
78	A	401	ILE	0	-0.036	-0.028	13.623	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	402	LEU	0	0.002	0.017	16.781	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	403	VAL	0	-0.033	-0.021	17.322	0.009	0.009	0.000	0.000	0.000	0.000
81	A	404	THR	0	-0.021	-0.030	19.704	0.005	0.005	0.000	0.000	0.000	0.000
82	A	405	PRO	0	0.040	0.039	16.372	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	406	ARG	1	0.936	0.962	18.428	-0.070	-0.070	0.000	0.000	0.000	0.000
84	A	407	VAL	0	0.017	0.007	17.339	0.018	0.018	0.000	0.000	0.000	0.000
85	A	408	LYS	1	0.796	0.891	17.549	-0.138	-0.138	0.000	0.000	0.000	0.000
86	A	409	LEU	0	0.039	0.028	17.464	0.024	0.024	0.000	0.000	0.000	0.000
87	A	410	VAL	0	-0.022	-0.009	16.418	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	411	PRO	0	0.024	-0.003	18.942	0.007	0.007	0.000	0.000	0.000	0.000
89	A	412	LYS	1	0.961	0.992	17.500	-0.124	-0.124	0.000	0.000	0.000	0.000
90	A	413	GLY	0	-0.074	-0.043	16.578	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	414	ALA	0	-0.033	-0.006	16.966	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	415	LEU	0	-0.011	0.010	11.859	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	416	PRO	0	-0.018	-0.025	10.861	0.005	0.005	0.000	0.000	0.000	0.000
94	A	417	LYS	1	0.860	0.923	9.966	-0.233	-0.233	0.000	0.000	0.000	0.000
95	A	418	SER	0	-0.050	-0.017	10.277	0.010	0.010	0.000	0.000	0.000	0.000
96	A	419	GLU	-1	-0.810	-0.908	6.198	0.519	0.519	0.000	0.000	0.000	0.000
97	A	420	GLY	0	-0.041	-0.011	7.597	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	421	LYS	1	0.890	0.926	3.151	-2.712	-2.059	0.039	-0.229	-0.463	0.001
99	A	422	ALA	0	0.004	0.012	2.392	-2.624	-0.643	2.298	-1.893	-2.385	-0.018
100	A	423	VAL	0	0.010	0.002	2.557	-2.801	-1.425	0.876	-0.867	-1.385	-0.012
101	A	424	ARG	1	0.876	0.936	3.240	-1.786	-1.284	0.029	-0.107	-0.424	0.000
102	A	425	VAL	0	-0.026	-0.007	5.202	-0.067	-0.024	-0.001	-0.002	-0.039	0.000
103	A	426	LYS	1	0.859	0.935	7.793	-0.322	-0.322	0.000	0.000	0.000	0.000
104	A	427	ASP	-1	-0.792	-0.888	10.932	-0.054	-0.054	0.000	0.000	0.000	0.000
105	A	428	LEU	0	-0.049	-0.024	13.345	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	429	ARG	1	0.739	0.854	15.131	0.080	0.080	0.000	0.000	0.000	0.000
107	A	430	LYS	1	0.907	0.945	18.945	0.005	0.005	0.000	0.000	0.000	0.000
108	A	431	THR	0	0.025	0.008	17.963	0.000	0.000	0.000	0.000	0.000	0.000
109	A	432	PHE	0	-0.011	0.013	20.346	-0.003	-0.003	0.000	0.000	0.000	0.000

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