FMO DATABASE

FMODB ID: QY6ZY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-466474.435354
FMO2-HF: Nuclear repulsion	424469.78469
FMO2-HF: Total energy	-42004.650664
FMO2-MP2: Total energy	-42123.570548

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.
-30.519	-28.686	14.612	-8.56	-7.884	-0.034

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 : -0.027 / q_NPA : -0.034

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	-0.830	-0.915	1.721	-23.940	-25.017	13.173	-6.766	-5.330	-0.055
4	F	206	ALA	0	0.021	0.014	2.361	-5.059	-2.522	1.435	-1.670	-2.301	0.021
5	F	207	SER	0	0.011	0.020	4.177	-1.462	-1.089	0.004	-0.124	-0.253	0.000
6	F	208	VAL	0	0.003	-0.014	6.442	0.090	0.090	0.000	0.000	0.000	0.000
7	F	209	ALA	0	-0.004	0.004	7.027	-0.077	-0.077	0.000	0.000	0.000	0.000
8	F	210	GLU	-1	-0.900	-0.952	7.252	0.106	0.106	0.000	0.000	0.000	0.000
9	F	211	MET	0	-0.038	-0.016	10.080	-0.083	-0.083	0.000	0.000	0.000	0.000
10	F	212	LYS	1	0.909	0.938	11.485	-0.075	-0.075	0.000	0.000	0.000	0.000
11	F	213	GLU	-1	-0.912	-0.943	12.778	0.151	0.151	0.000	0.000	0.000	0.000
12	F	214	TYR	0	-0.022	-0.027	13.786	-0.038	-0.038	0.000	0.000	0.000	0.000
13	F	215	ILE	0	-0.023	0.004	16.013	-0.016	-0.016	0.000	0.000	0.000	0.000
14	F	216	THR	0	0.025	0.019	17.797	-0.010	-0.010	0.000	0.000	0.000	0.000
15	F	217	LYS	1	0.954	0.995	17.056	-0.110	-0.110	0.000	0.000	0.000	0.000
16	F	218	PHE	0	0.040	0.003	17.861	-0.005	-0.005	0.000	0.000	0.000	0.000
17	F	219	SER	0	-0.086	-0.044	21.823	-0.009	-0.009	0.000	0.000	0.000	0.000
18	F	220	LEU	0	0.010	0.002	23.203	-0.005	-0.005	0.000	0.000	0.000	0.000
19	F	221	GLU	-1	-0.859	-0.917	24.278	0.050	0.050	0.000	0.000	0.000	0.000
20	F	222	ARG	1	0.951	0.975	25.345	-0.038	-0.038	0.000	0.000	0.000	0.000
21	F	223	GLN	0	-0.010	-0.002	27.893	-0.002	-0.002	0.000	0.000	0.000	0.000
22	F	224	THR	0	-0.008	-0.016	28.959	-0.003	-0.003	0.000	0.000	0.000	0.000
23	F	225	TRP	0	-0.058	-0.035	28.045	-0.004	-0.004	0.000	0.000	0.000	0.000
24	F	226	ASP	-1	-0.924	-0.957	32.020	0.026	0.026	0.000	0.000	0.000	0.000
25	F	227	GLN	0	-0.031	-0.020	33.872	-0.001	-0.001	0.000	0.000	0.000	0.000
26	F	228	LEU	0	0.018	0.006	34.661	-0.002	-0.002	0.000	0.000	0.000	0.000
27	F	229	LEU	0	-0.006	0.006	36.353	-0.002	-0.002	0.000	0.000	0.000	0.000
28	F	230	LEU	0	0.004	-0.012	37.911	-0.002	-0.002	0.000	0.000	0.000	0.000
29	F	231	HIS	0	-0.023	0.008	39.565	-0.002	-0.002	0.000	0.000	0.000	0.000
30	F	232	TYR	0	0.038	0.007	38.614	-0.001	-0.001	0.000	0.000	0.000	0.000
31	F	233	GLN	0	-0.029	-0.004	41.920	-0.001	-0.001	0.000	0.000	0.000	0.000
32	F	234	GLN	0	-0.103	-0.060	42.656	-0.002	-0.002	0.000	0.000	0.000	0.000
33	F	235	GLU	-1	-0.892	-0.942	45.056	0.017	0.017	0.000	0.000	0.000	0.000
34	F	236	ALA	0	0.026	0.010	46.810	-0.001	-0.001	0.000	0.000	0.000	0.000
35	F	237	LYS	1	0.910	0.948	47.746	-0.014	-0.014	0.000	0.000	0.000	0.000
36	F	238	GLU	-1	-0.832	-0.901	50.052	0.012	0.012	0.000	0.000	0.000	0.000
37	F	239	ILE	0	0.013	-0.001	50.595	-0.001	-0.001	0.000	0.000	0.000	0.000
38	F	240	LEU	0	-0.063	-0.028	52.824	0.000	0.000	0.000	0.000	0.000	0.000
39	F	241	SER	0	-0.045	-0.028	54.479	-0.001	-0.001	0.000	0.000	0.000	0.000
40	F	242	ARG	1	0.845	0.923	52.984	-0.012	-0.012	0.000	0.000	0.000	0.000
41	F	243	GLY	0	-0.029	-0.013	57.485	0.000	0.000	0.000	0.000	0.000	0.000
42	F	244	SER	0	-0.015	-0.002	60.202	0.000	0.000	0.000	0.000	0.000	0.000
43	F	245	THR	0	-0.037	-0.009	60.154	-0.001	-0.001	0.000	0.000	0.000	0.000
44	F	260	LEU	0	-0.008	-0.020	67.162	0.000	0.000	0.000	0.000	0.000	0.000
45	F	261	GLY	0	0.036	0.023	64.762	0.000	0.000	0.000	0.000	0.000	0.000
46	F	262	SER	0	-0.037	-0.012	65.041	0.000	0.000	0.000	0.000	0.000	0.000
47	F	263	SER	0	0.078	0.029	66.825	0.000	0.000	0.000	0.000	0.000	0.000
48	F	264	GLN	0	-0.026	-0.008	67.767	0.000	0.000	0.000	0.000	0.000	0.000
49	F	265	ASN	0	0.036	0.014	67.874	0.000	0.000	0.000	0.000	0.000	0.000
50	F	266	GLU	-1	-0.861	-0.924	71.072	0.006	0.006	0.000	0.000	0.000	0.000
51	F	267	VAL	0	-0.016	-0.025	74.077	0.000	0.000	0.000	0.000	0.000	0.000
52	F	268	LEU	0	-0.028	-0.004	71.650	0.000	0.000	0.000	0.000	0.000	0.000
53	F	269	ASN	0	-0.058	-0.043	71.902	0.000	0.000	0.000	0.000	0.000	0.000
54	F	270	THR	0	-0.049	0.000	76.027	0.000	0.000	0.000	0.000	0.000	0.000
55	F	271	LYS	1	0.932	0.972	79.212	-0.005	-0.005	0.000	0.000	0.000	0.000
56	F	272	PRO	0	-0.021	-0.009	81.238	0.000	0.000	0.000	0.000	0.000	0.000
57	F	273	ASP	-1	-0.852	-0.934	84.931	0.005	0.005	0.000	0.000	0.000	0.000
58	F	274	TYR	0	0.056	0.004	84.561	0.000	0.000	0.000	0.000	0.000	0.000
59	F	275	GLN	0	0.029	0.026	88.285	0.000	0.000	0.000	0.000	0.000	0.000
60	F	276	LYS	1	0.985	0.989	89.892	-0.004	-0.004	0.000	0.000	0.000	0.000
61	F	277	ILE	0	-0.021	-0.009	90.270	0.000	0.000	0.000	0.000	0.000	0.000
62	F	278	LEU	0	0.041	0.012	91.970	0.000	0.000	0.000	0.000	0.000	0.000
63	F	279	GLN	0	0.015	0.006	92.945	0.000	0.000	0.000	0.000	0.000	0.000
64	F	280	ASN	0	-0.039	-0.027	94.407	0.000	0.000	0.000	0.000	0.000	0.000
65	F	281	GLN	0	0.001	-0.001	96.624	0.000	0.000	0.000	0.000	0.000	0.000
66	F	282	SER	0	0.010	0.005	99.170	0.000	0.000	0.000	0.000	0.000	0.000
67	F	283	LYS	1	0.923	0.973	97.382	-0.004	-0.004	0.000	0.000	0.000	0.000
68	F	284	VAL	0	-0.041	-0.013	101.297	0.000	0.000	0.000	0.000	0.000	0.000
69	F	285	PHE	0	-0.011	-0.018	103.041	0.000	0.000	0.000	0.000	0.000	0.000
70	F	286	ASP	-1	-0.841	-0.906	104.888	0.003	0.003	0.000	0.000	0.000	0.000
71	F	287	CYS	0	-0.107	-0.053	105.962	0.000	0.000	0.000	0.000	0.000	0.000
72	F	288	MET	0	0.025	-0.016	107.594	0.000	0.000	0.000	0.000	0.000	0.000
73	F	289	GLU	-1	-0.914	-0.933	109.681	0.003	0.003	0.000	0.000	0.000	0.000
74	F	290	LEU	0	0.005	-0.008	109.894	0.000	0.000	0.000	0.000	0.000	0.000
75	F	291	VAL	0	-0.022	0.002	111.054	0.000	0.000	0.000	0.000	0.000	0.000
76	F	292	MET	0	-0.011	-0.021	113.651	0.000	0.000	0.000	0.000	0.000	0.000
77	F	293	ASP	-1	-0.853	-0.913	115.607	0.002	0.002	0.000	0.000	0.000	0.000
78	F	294	GLU	-1	-0.979	-0.986	115.833	0.002	0.002	0.000	0.000	0.000	0.000
79	F	295	LEU	0	-0.029	-0.010	117.981	0.000	0.000	0.000	0.000	0.000	0.000
80	F	296	GLN	0	-0.059	-0.046	119.269	0.000	0.000	0.000	0.000	0.000	0.000
81	F	297	GLY	0	0.007	0.007	121.418	0.000	0.000	0.000	0.000	0.000	0.000
82	F	298	SER	0	-0.032	-0.025	121.629	0.000	0.000	0.000	0.000	0.000	0.000
83	F	299	VAL	0	-0.021	-0.007	123.714	0.000	0.000	0.000	0.000	0.000	0.000
84	F	300	LYS	1	0.949	0.981	126.181	-0.002	-0.002	0.000	0.000	0.000	0.000
85	F	301	GLN	0	-0.041	-0.013	126.967	0.000	0.000	0.000	0.000	0.000	0.000
86	F	302	LEU	0	0.006	0.007	128.412	0.000	0.000	0.000	0.000	0.000	0.000
87	F	303	GLN	0	-0.043	-0.047	130.114	0.000	0.000	0.000	0.000	0.000	0.000
88	F	304	ALA	0	0.015	0.011	132.078	0.000	0.000	0.000	0.000	0.000	0.000
89	F	305	PHE	0	0.019	0.021	133.306	0.000	0.000	0.000	0.000	0.000	0.000
90	F	306	MET	0	-0.017	-0.002	132.302	0.000	0.000	0.000	0.000	0.000	0.000
91	F	307	ASP	-1	-0.850	-0.913	136.135	0.002	0.002	0.000	0.000	0.000	0.000
92	F	308	GLU	-1	-0.963	-0.998	137.133	0.002	0.002	0.000	0.000	0.000	0.000
93	F	309	SER	0	0.013	-0.010	137.951	0.000	0.000	0.000	0.000	0.000	0.000
94	F	310	THR	0	-0.027	-0.013	140.374	0.000	0.000	0.000	0.000	0.000	0.000
95	F	311	GLN	0	-0.033	-0.012	142.329	0.000	0.000	0.000	0.000	0.000	0.000
96	F	312	CYS	0	-0.030	-0.031	143.485	0.000	0.000	0.000	0.000	0.000	0.000
97	F	313	PHE	0	-0.011	-0.005	142.251	0.000	0.000	0.000	0.000	0.000	0.000
98	F	314	GLN	0	0.026	0.023	146.169	0.000	0.000	0.000	0.000	0.000	0.000
99	F	315	LYS	1	0.832	0.919	147.265	-0.002	-0.002	0.000	0.000	0.000	0.000
100	F	316	VAL	0	-0.032	-0.002	149.356	0.000	0.000	0.000	0.000	0.000	0.000
101	F	317	SER	0	-0.052	-0.007	151.974	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)