FMO DATABASE

FMODB ID: G6VG1

Calculation Name: 5U1T-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5U1T

Chain ID: B

ChEMBL ID:

UniProt ID: Q03018

Base Structure: X-ray

Registration Date: 2023-06-22

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	66
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-220741.35224
FMO2-HF: Nuclear repulsion	193947.636788
FMO2-HF: Total energy	-26793.715451
FMO2-MP2: Total energy	-26872.159169

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(B:257:MET)

Summations of interaction energy for fragment #1(B:257:MET)

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.
-5.635	-2.626	0.13	-1.466	-1.673	-0.001

Interaction energy analysis for fragmet #1(B:257:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.012

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	B	259	ILE	0	-0.035	-0.012	3.021	-3.678	-0.669	0.130	-1.466	-1.673	-0.001
4	B	260	GLU	-1	-0.927	-0.960	4.924	-2.404	-2.404	0.000	0.000	0.000	0.000
5	B	261	ILE	0	-0.029	-0.028	7.505	0.303	0.303	0.000	0.000	0.000	0.000
6	B	262	ALA	0	0.000	-0.006	11.225	0.128	0.128	0.000	0.000	0.000	0.000
7	B	263	PRO	0	-0.004	0.007	14.501	0.021	0.021	0.000	0.000	0.000	0.000
8	B	264	GLN	0	0.008	-0.004	17.930	0.056	0.056	0.000	0.000	0.000	0.000
9	B	265	ARG	1	0.943	0.964	20.364	0.542	0.542	0.000	0.000	0.000	0.000
10	B	266	GLN	0	-0.017	-0.004	22.680	0.021	0.021	0.000	0.000	0.000	0.000
11	B	267	GLU	-1	-0.914	-0.954	26.003	-0.295	-0.295	0.000	0.000	0.000	0.000
12	B	268	PRO	0	-0.053	-0.014	29.017	0.000	0.000	0.000	0.000	0.000	0.000
13	B	269	LEU	0	0.028	-0.003	31.011	0.010	0.010	0.000	0.000	0.000	0.000
14	B	270	PRO	0	0.005	0.011	34.388	0.003	0.003	0.000	0.000	0.000	0.000
15	B	271	TYR	0	-0.004	-0.004	36.839	0.004	0.004	0.000	0.000	0.000	0.000
16	B	272	VAL	0	-0.015	-0.021	38.601	0.003	0.003	0.000	0.000	0.000	0.000
17	B	273	PRO	0	-0.012	0.015	42.383	0.001	0.001	0.000	0.000	0.000	0.000
18	B	274	GLU	-1	-0.914	-0.980	44.467	-0.119	-0.119	0.000	0.000	0.000	0.000
19	B	275	GLY	0	-0.019	-0.002	47.263	0.005	0.005	0.000	0.000	0.000	0.000
20	B	276	TYR	0	-0.027	-0.002	46.343	0.003	0.003	0.000	0.000	0.000	0.000
21	B	277	SER	0	-0.001	-0.001	48.051	-0.005	-0.005	0.000	0.000	0.000	0.000
22	B	278	PRO	0	-0.027	-0.025	46.521	0.004	0.004	0.000	0.000	0.000	0.000
23	B	279	PHE	0	-0.040	-0.009	49.265	0.003	0.003	0.000	0.000	0.000	0.000
24	B	280	GLN	0	0.033	0.016	50.810	-0.007	-0.007	0.000	0.000	0.000	0.000
25	B	281	GLN	0	0.001	-0.013	50.799	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	282	ASP	-1	-0.909	-0.961	52.815	-0.093	-0.093	0.000	0.000	0.000	0.000
27	B	283	ASP	-1	-0.862	-0.940	55.055	-0.092	-0.092	0.000	0.000	0.000	0.000
28	B	284	ILE	0	-0.012	-0.005	51.132	0.004	0.004	0.000	0.000	0.000	0.000
29	B	285	GLU	-1	-0.780	-0.868	55.218	-0.085	-0.085	0.000	0.000	0.000	0.000
30	B	286	LYS	1	0.920	0.972	58.024	0.079	0.079	0.000	0.000	0.000	0.000
31	B	287	LEU	0	-0.022	-0.006	56.380	0.003	0.003	0.000	0.000	0.000	0.000
32	B	288	LYS	1	0.781	0.882	55.067	0.089	0.089	0.000	0.000	0.000	0.000
33	B	289	THR	0	-0.063	-0.035	59.538	0.003	0.003	0.000	0.000	0.000	0.000
34	B	290	PHE	0	0.014	0.006	62.723	0.001	0.001	0.000	0.000	0.000	0.000
35	B	291	ASN	0	0.022	0.013	66.020	0.001	0.001	0.000	0.000	0.000	0.000
36	B	292	SER	0	-0.008	-0.004	69.232	0.001	0.001	0.000	0.000	0.000	0.000
37	B	293	PRO	0	0.040	0.012	72.217	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	294	TYR	0	-0.011	-0.015	74.127	0.001	0.001	0.000	0.000	0.000	0.000
39	B	295	LYS	1	0.841	0.941	70.748	0.056	0.056	0.000	0.000	0.000	0.000
40	B	296	LEU	0	0.018	0.004	76.640	0.000	0.000	0.000	0.000	0.000	0.000
41	B	297	ASP	-1	-0.930	-0.981	76.059	-0.052	-0.052	0.000	0.000	0.000	0.000
42	B	298	LEU	0	-0.027	0.012	78.698	0.001	0.001	0.000	0.000	0.000	0.000
43	B	306	ASP	-1	-0.954	-0.989	89.302	-0.040	-0.040	0.000	0.000	0.000	0.000
44	B	307	LYS	1	0.764	0.862	91.081	0.035	0.035	0.000	0.000	0.000	0.000
45	B	308	VAL	0	0.037	0.030	94.837	0.000	0.000	0.000	0.000	0.000	0.000
46	B	309	ASP	-1	-0.839	-0.906	97.471	-0.033	-0.033	0.000	0.000	0.000	0.000
47	B	310	LEU	0	-0.019	-0.011	99.962	0.000	0.000	0.000	0.000	0.000	0.000
48	B	311	LEU	0	0.017	0.011	101.363	0.000	0.000	0.000	0.000	0.000	0.000
49	B	312	PRO	0	-0.005	-0.006	103.686	0.000	0.000	0.000	0.000	0.000	0.000
50	B	313	LEU	0	-0.019	-0.012	106.949	0.000	0.000	0.000	0.000	0.000	0.000
51	B	314	GLU	-1	-0.928	-0.957	107.358	-0.026	-0.026	0.000	0.000	0.000	0.000
52	B	315	GLN	0	-0.048	-0.036	110.965	0.000	0.000	0.000	0.000	0.000	0.000
53	B	316	ILE	0	-0.005	0.015	113.737	0.000	0.000	0.000	0.000	0.000	0.000
54	B	361	GLU	-1	-1.008	-1.020	135.297	-0.013	-0.013	0.000	0.000	0.000	0.000
55	B	362	GLY	0	-0.052	-0.023	132.805	0.000	0.000	0.000	0.000	0.000	0.000
56	B	363	LEU	0	-0.015	-0.002	128.180	0.000	0.000	0.000	0.000	0.000	0.000
57	B	364	ASP	-1	-0.863	-0.926	131.832	-0.014	-0.014	0.000	0.000	0.000	0.000
58	B	365	PRO	0	-0.013	-0.041	129.220	0.000	0.000	0.000	0.000	0.000	0.000
59	B	366	GLU	-1	-0.896	-0.940	128.096	-0.014	-0.014	0.000	0.000	0.000	0.000
60	B	367	GLU	-1	-0.904	-0.951	128.121	-0.014	-0.014	0.000	0.000	0.000	0.000
61	B	368	LEU	0	-0.102	-0.055	125.836	0.000	0.000	0.000	0.000	0.000	0.000
62	B	369	GLU	-1	-0.939	-0.976	123.616	-0.015	-0.015	0.000	0.000	0.000	0.000
63	B	370	ASP	-1	-0.926	-0.933	123.186	-0.015	-0.015	0.000	0.000	0.000	0.000
64	B	371	LEU	0	-0.015	0.046	123.011	0.000	0.000	0.000	0.000	0.000	0.000
65	B	372	VAL	0	-0.095	-0.042	119.050	0.000	0.000	0.000	0.000	0.000	0.000
66	B	373	THR	0	-0.170	-0.137	118.679	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:257:MET)