FMO DATABASE

FMODB ID: K95J3

Calculation Name: 5LSJ-F-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LSJ

Chain ID: F

ChEMBL ID:

UniProt ID: Q03188

Base Structure: X-ray

Registration Date: 2023-09-19

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	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	101
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-466844.181522
FMO2-HF: Nuclear repulsion	424839.213228
FMO2-HF: Total energy	-42004.968294
FMO2-MP2: Total energy	-42123.780733

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(F:203:SER)

Summations of interaction energy for fragment #1(F:203: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.
-33.635	-36.414	25.222	-11.972	-10.472	-0.038

Interaction energy analysis for fragmet #1(F:203:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.037

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	F	205	GLU	-1	-0.819	-0.909	1.677	-24.821	-28.275	19.470	-9.176	-6.839	-0.067
4	F	206	ALA	0	0.007	0.006	2.032	-6.216	-6.045	5.732	-2.619	-3.285	0.028
5	F	207	SER	0	0.029	0.027	3.869	-2.132	-1.628	0.020	-0.177	-0.348	0.001
6	F	208	VAL	0	-0.005	-0.013	6.120	0.009	0.009	0.000	0.000	0.000	0.000
7	F	209	ALA	0	-0.004	0.000	6.733	-0.182	-0.182	0.000	0.000	0.000	0.000
8	F	210	GLU	-1	-0.914	-0.957	7.134	0.029	0.029	0.000	0.000	0.000	0.000
9	F	211	MET	0	-0.029	-0.016	9.841	-0.117	-0.117	0.000	0.000	0.000	0.000
10	F	212	LYS	1	0.911	0.941	11.249	-0.180	-0.180	0.000	0.000	0.000	0.000
11	F	213	GLU	-1	-0.892	-0.942	12.527	0.230	0.230	0.000	0.000	0.000	0.000
12	F	214	TYR	0	-0.009	-0.020	13.584	-0.062	-0.062	0.000	0.000	0.000	0.000
13	F	215	ILE	0	-0.013	0.002	15.824	-0.025	-0.025	0.000	0.000	0.000	0.000
14	F	216	THR	0	0.012	0.014	17.360	-0.019	-0.019	0.000	0.000	0.000	0.000
15	F	217	LYS	1	0.922	0.987	16.883	-0.148	-0.148	0.000	0.000	0.000	0.000
16	F	218	PHE	0	0.035	-0.002	17.869	-0.008	-0.008	0.000	0.000	0.000	0.000
17	F	219	SER	0	-0.070	-0.034	21.654	-0.015	-0.015	0.000	0.000	0.000	0.000
18	F	220	LEU	0	0.028	0.013	22.508	-0.007	-0.007	0.000	0.000	0.000	0.000
19	F	221	GLU	-1	-0.866	-0.912	23.604	0.061	0.061	0.000	0.000	0.000	0.000
20	F	222	ARG	1	0.913	0.958	24.351	-0.054	-0.054	0.000	0.000	0.000	0.000
21	F	223	GLN	0	0.015	0.012	27.583	-0.001	-0.001	0.000	0.000	0.000	0.000
22	F	224	THR	0	-0.006	-0.014	28.416	-0.004	-0.004	0.000	0.000	0.000	0.000
23	F	225	TRP	0	-0.063	-0.043	27.462	-0.006	-0.006	0.000	0.000	0.000	0.000
24	F	226	ASP	-1	-0.920	-0.963	31.201	0.034	0.034	0.000	0.000	0.000	0.000
25	F	227	GLN	0	-0.029	-0.021	33.364	-0.001	-0.001	0.000	0.000	0.000	0.000
26	F	228	LEU	0	0.004	0.002	34.375	-0.002	-0.002	0.000	0.000	0.000	0.000
27	F	229	LEU	0	-0.010	-0.002	35.867	-0.002	-0.002	0.000	0.000	0.000	0.000
28	F	230	LEU	0	-0.010	-0.015	37.173	-0.002	-0.002	0.000	0.000	0.000	0.000
29	F	231	HIS	0	-0.026	0.016	39.118	-0.001	-0.001	0.000	0.000	0.000	0.000
30	F	232	TYR	0	0.043	0.015	38.358	-0.001	-0.001	0.000	0.000	0.000	0.000
31	F	233	GLN	0	-0.024	-0.014	41.446	-0.002	-0.002	0.000	0.000	0.000	0.000
32	F	234	GLN	0	-0.119	-0.067	42.342	-0.002	-0.002	0.000	0.000	0.000	0.000
33	F	235	GLU	-1	-0.876	-0.941	43.962	0.022	0.022	0.000	0.000	0.000	0.000
34	F	236	ALA	0	0.025	0.004	46.448	-0.001	-0.001	0.000	0.000	0.000	0.000
35	F	237	LYS	1	0.911	0.959	46.887	-0.019	-0.019	0.000	0.000	0.000	0.000
36	F	238	GLU	-1	-0.813	-0.890	49.671	0.016	0.016	0.000	0.000	0.000	0.000
37	F	239	ILE	0	0.006	0.004	50.312	-0.001	-0.001	0.000	0.000	0.000	0.000
38	F	240	LEU	0	-0.038	-0.015	52.499	-0.001	-0.001	0.000	0.000	0.000	0.000
39	F	241	SER	0	-0.022	-0.013	54.085	-0.001	-0.001	0.000	0.000	0.000	0.000
40	F	242	ARG	1	0.843	0.909	52.878	-0.016	-0.016	0.000	0.000	0.000	0.000
41	F	243	GLY	0	-0.023	-0.003	57.227	0.000	0.000	0.000	0.000	0.000	0.000
42	F	244	SER	0	-0.023	-0.003	59.326	-0.001	-0.001	0.000	0.000	0.000	0.000
43	F	245	THR	0	-0.069	-0.036	59.306	-0.001	-0.001	0.000	0.000	0.000	0.000
44	F	260	LEU	0	0.029	-0.004	67.003	0.000	0.000	0.000	0.000	0.000	0.000
45	F	261	GLY	0	0.013	0.017	64.520	0.000	0.000	0.000	0.000	0.000	0.000
46	F	262	SER	0	-0.004	0.002	64.435	0.000	0.000	0.000	0.000	0.000	0.000
47	F	263	SER	0	0.037	-0.011	66.433	0.000	0.000	0.000	0.000	0.000	0.000
48	F	264	GLN	0	0.010	0.026	67.511	0.000	0.000	0.000	0.000	0.000	0.000
49	F	265	ASN	0	-0.002	-0.004	67.531	0.000	0.000	0.000	0.000	0.000	0.000
50	F	266	GLU	-1	-0.853	-0.917	70.496	0.009	0.009	0.000	0.000	0.000	0.000
51	F	267	VAL	0	-0.006	-0.002	73.463	0.000	0.000	0.000	0.000	0.000	0.000
52	F	268	LEU	0	-0.046	-0.025	70.934	0.000	0.000	0.000	0.000	0.000	0.000
53	F	269	ASN	0	-0.037	-0.026	71.636	0.000	0.000	0.000	0.000	0.000	0.000
54	F	270	THR	0	-0.047	-0.014	75.671	0.000	0.000	0.000	0.000	0.000	0.000
55	F	271	LYS	1	0.876	0.947	78.722	-0.007	-0.007	0.000	0.000	0.000	0.000
56	F	272	PRO	0	0.000	0.004	80.660	0.000	0.000	0.000	0.000	0.000	0.000
57	F	273	ASP	-1	-0.847	-0.937	84.377	0.007	0.007	0.000	0.000	0.000	0.000
58	F	274	TYR	0	0.062	0.000	84.223	0.000	0.000	0.000	0.000	0.000	0.000
59	F	275	GLN	0	0.020	0.027	88.093	0.000	0.000	0.000	0.000	0.000	0.000
60	F	276	LYS	1	0.983	0.992	88.969	-0.006	-0.006	0.000	0.000	0.000	0.000
61	F	277	ILE	0	-0.025	-0.012	89.516	0.000	0.000	0.000	0.000	0.000	0.000
62	F	278	LEU	0	0.039	0.015	91.741	0.000	0.000	0.000	0.000	0.000	0.000
63	F	279	GLN	0	0.009	-0.001	92.078	0.000	0.000	0.000	0.000	0.000	0.000
64	F	280	ASN	0	-0.048	-0.030	93.981	0.000	0.000	0.000	0.000	0.000	0.000
65	F	281	GLN	0	0.003	0.000	96.103	0.000	0.000	0.000	0.000	0.000	0.000
66	F	282	SER	0	0.020	0.015	98.904	0.000	0.000	0.000	0.000	0.000	0.000
67	F	283	LYS	1	0.934	0.970	96.974	-0.005	-0.005	0.000	0.000	0.000	0.000
68	F	284	VAL	0	-0.030	-0.009	100.881	0.000	0.000	0.000	0.000	0.000	0.000
69	F	285	PHE	0	-0.001	-0.005	102.887	0.000	0.000	0.000	0.000	0.000	0.000
70	F	286	ASP	-1	-0.866	-0.930	104.147	0.004	0.004	0.000	0.000	0.000	0.000
71	F	287	CYS	0	-0.083	-0.060	105.341	0.000	0.000	0.000	0.000	0.000	0.000
72	F	288	MET	0	-0.027	-0.012	107.150	0.000	0.000	0.000	0.000	0.000	0.000
73	F	289	GLU	-1	-0.895	-0.933	109.407	0.004	0.004	0.000	0.000	0.000	0.000
74	F	290	LEU	0	-0.005	-0.004	109.568	0.000	0.000	0.000	0.000	0.000	0.000
75	F	291	VAL	0	0.012	0.015	110.902	0.000	0.000	0.000	0.000	0.000	0.000
76	F	292	MET	0	-0.023	-0.018	113.557	0.000	0.000	0.000	0.000	0.000	0.000
77	F	293	ASP	-1	-0.860	-0.918	115.456	0.004	0.004	0.000	0.000	0.000	0.000
78	F	294	GLU	-1	-0.974	-0.982	115.043	0.004	0.004	0.000	0.000	0.000	0.000
79	F	295	LEU	0	-0.013	0.011	117.708	0.000	0.000	0.000	0.000	0.000	0.000
80	F	296	GLN	0	-0.045	-0.044	119.041	0.000	0.000	0.000	0.000	0.000	0.000
81	F	297	GLY	0	-0.016	-0.011	121.133	0.000	0.000	0.000	0.000	0.000	0.000
82	F	298	SER	0	-0.032	-0.029	121.073	0.000	0.000	0.000	0.000	0.000	0.000
83	F	299	VAL	0	-0.025	-0.013	123.361	0.000	0.000	0.000	0.000	0.000	0.000
84	F	300	LYS	1	0.947	0.979	125.554	-0.003	-0.003	0.000	0.000	0.000	0.000
85	F	301	GLN	0	-0.034	-0.011	126.592	0.000	0.000	0.000	0.000	0.000	0.000
86	F	302	LEU	0	0.001	0.002	127.923	0.000	0.000	0.000	0.000	0.000	0.000
87	F	303	GLN	0	-0.050	-0.045	129.701	0.000	0.000	0.000	0.000	0.000	0.000
88	F	304	ALA	0	0.025	0.010	131.623	0.000	0.000	0.000	0.000	0.000	0.000
89	F	305	PHE	0	0.020	0.026	132.844	0.000	0.000	0.000	0.000	0.000	0.000
90	F	306	MET	0	-0.025	-0.004	131.657	0.000	0.000	0.000	0.000	0.000	0.000
91	F	307	ASP	-1	-0.849	-0.912	135.531	0.003	0.003	0.000	0.000	0.000	0.000
92	F	308	GLU	-1	-0.943	-0.986	136.431	0.003	0.003	0.000	0.000	0.000	0.000
93	F	309	SER	0	0.008	-0.004	137.549	0.000	0.000	0.000	0.000	0.000	0.000
94	F	310	THR	0	-0.032	-0.014	139.875	0.000	0.000	0.000	0.000	0.000	0.000
95	F	311	GLN	0	-0.047	-0.027	141.763	0.000	0.000	0.000	0.000	0.000	0.000
96	F	312	CYS	0	-0.016	-0.018	143.123	0.000	0.000	0.000	0.000	0.000	0.000
97	F	313	PHE	0	-0.027	-0.022	141.415	0.000	0.000	0.000	0.000	0.000	0.000
98	F	314	GLN	0	0.040	0.030	145.799	0.000	0.000	0.000	0.000	0.000	0.000
99	F	315	LYS	1	0.851	0.922	146.780	-0.002	-0.002	0.000	0.000	0.000	0.000
100	F	316	VAL	0	-0.030	0.003	148.776	0.000	0.000	0.000	0.000	0.000	0.000
101	F	317	SER	0	-0.076	-0.019	151.480	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(F:203:SER)