FMO DATABASE

FMODB ID: 85QMY

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-220651.984351
FMO2-HF: Nuclear repulsion	193857.997294
FMO2-HF: Total energy	-26793.987057
FMO2-MP2: Total energy	-26872.446768

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.
-6.88	-3.626	0.822	-1.846	-2.229	-0.011

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 : -0.025 / q_NPA : -0.017

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	-0.047	-0.014	2.607	-5.132	-2.116	0.823	-1.834	-2.004	-0.011
4	B	260	GLU	-1	-0.917	-0.955	4.415	-2.143	-1.905	-0.001	-0.012	-0.225	0.000
5	B	261	ILE	0	-0.031	-0.028	6.778	0.279	0.279	0.000	0.000	0.000	0.000
6	B	262	ALA	0	0.006	0.003	10.631	0.132	0.132	0.000	0.000	0.000	0.000
7	B	263	PRO	0	-0.007	-0.001	13.915	-0.003	-0.003	0.000	0.000	0.000	0.000
8	B	264	GLN	0	0.013	-0.003	17.519	0.055	0.055	0.000	0.000	0.000	0.000
9	B	265	ARG	1	0.943	0.963	19.953	0.544	0.544	0.000	0.000	0.000	0.000
10	B	266	GLN	0	-0.006	-0.004	22.207	0.029	0.029	0.000	0.000	0.000	0.000
11	B	267	GLU	-1	-0.923	-0.948	25.460	-0.299	-0.299	0.000	0.000	0.000	0.000
12	B	268	PRO	0	-0.048	-0.016	28.555	0.000	0.000	0.000	0.000	0.000	0.000
13	B	269	LEU	0	0.018	-0.005	30.431	0.010	0.010	0.000	0.000	0.000	0.000
14	B	270	PRO	0	-0.005	0.006	33.857	0.004	0.004	0.000	0.000	0.000	0.000
15	B	271	TYR	0	-0.043	-0.027	36.440	0.005	0.005	0.000	0.000	0.000	0.000
16	B	272	VAL	0	-0.003	-0.007	38.389	0.001	0.001	0.000	0.000	0.000	0.000
17	B	273	PRO	0	-0.006	0.008	42.123	0.002	0.002	0.000	0.000	0.000	0.000
18	B	274	GLU	-1	-0.875	-0.954	44.135	-0.121	-0.121	0.000	0.000	0.000	0.000
19	B	275	GLY	0	-0.002	0.011	46.632	0.005	0.005	0.000	0.000	0.000	0.000
20	B	276	TYR	0	-0.055	-0.023	46.122	0.002	0.002	0.000	0.000	0.000	0.000
21	B	277	SER	0	0.000	-0.005	47.492	-0.005	-0.005	0.000	0.000	0.000	0.000
22	B	278	PRO	0	-0.033	-0.023	45.906	0.004	0.004	0.000	0.000	0.000	0.000
23	B	279	PHE	0	-0.005	0.003	48.784	0.002	0.002	0.000	0.000	0.000	0.000
24	B	280	GLN	0	0.004	0.002	49.963	-0.007	-0.007	0.000	0.000	0.000	0.000
25	B	281	GLN	0	-0.012	-0.020	50.561	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	282	ASP	-1	-0.881	-0.946	52.627	-0.098	-0.098	0.000	0.000	0.000	0.000
27	B	283	ASP	-1	-0.868	-0.933	54.743	-0.093	-0.093	0.000	0.000	0.000	0.000
28	B	284	ILE	0	-0.009	-0.004	50.524	0.004	0.004	0.000	0.000	0.000	0.000
29	B	285	GLU	-1	-0.779	-0.873	55.005	-0.092	-0.092	0.000	0.000	0.000	0.000
30	B	286	LYS	1	0.922	0.976	57.643	0.083	0.083	0.000	0.000	0.000	0.000
31	B	287	LEU	0	-0.032	-0.009	56.083	0.003	0.003	0.000	0.000	0.000	0.000
32	B	288	LYS	1	0.791	0.883	54.924	0.096	0.096	0.000	0.000	0.000	0.000
33	B	289	THR	0	-0.064	-0.038	59.443	0.003	0.003	0.000	0.000	0.000	0.000
34	B	290	PHE	0	0.020	0.009	62.732	0.002	0.002	0.000	0.000	0.000	0.000
35	B	291	ASN	0	-0.003	-0.005	65.724	0.001	0.001	0.000	0.000	0.000	0.000
36	B	292	SER	0	0.013	0.011	69.035	0.001	0.001	0.000	0.000	0.000	0.000
37	B	293	PRO	0	0.032	0.010	72.108	0.000	0.000	0.000	0.000	0.000	0.000
38	B	294	TYR	0	-0.009	-0.004	73.887	0.001	0.001	0.000	0.000	0.000	0.000
39	B	295	LYS	1	0.844	0.922	70.501	0.060	0.060	0.000	0.000	0.000	0.000
40	B	296	LEU	0	-0.006	-0.001	75.994	0.000	0.000	0.000	0.000	0.000	0.000
41	B	297	ASP	-1	-0.899	-0.949	75.919	-0.054	-0.054	0.000	0.000	0.000	0.000
42	B	298	LEU	0	-0.049	-0.013	78.244	0.001	0.001	0.000	0.000	0.000	0.000
43	B	306	ASP	-1	-0.886	-0.946	88.739	-0.041	-0.041	0.000	0.000	0.000	0.000
44	B	307	LYS	1	0.717	0.834	90.252	0.036	0.036	0.000	0.000	0.000	0.000
45	B	308	VAL	0	0.016	0.023	94.129	0.000	0.000	0.000	0.000	0.000	0.000
46	B	309	ASP	-1	-0.823	-0.905	96.833	-0.035	-0.035	0.000	0.000	0.000	0.000
47	B	310	LEU	0	-0.032	-0.020	99.764	0.000	0.000	0.000	0.000	0.000	0.000
48	B	311	LEU	0	0.017	0.009	101.011	0.000	0.000	0.000	0.000	0.000	0.000
49	B	312	PRO	0	-0.013	-0.011	103.140	0.001	0.001	0.000	0.000	0.000	0.000
50	B	313	LEU	0	-0.016	-0.004	106.332	0.000	0.000	0.000	0.000	0.000	0.000
51	B	314	GLU	-1	-0.931	-0.955	107.053	-0.027	-0.027	0.000	0.000	0.000	0.000
52	B	315	GLN	0	-0.047	-0.035	110.466	0.001	0.001	0.000	0.000	0.000	0.000
53	B	316	ILE	0	-0.003	0.011	113.256	0.000	0.000	0.000	0.000	0.000	0.000
54	B	361	GLU	-1	-1.019	-1.018	135.996	-0.015	-0.015	0.000	0.000	0.000	0.000
55	B	362	GLY	0	-0.024	-0.024	133.421	0.000	0.000	0.000	0.000	0.000	0.000
56	B	363	LEU	0	-0.034	0.003	128.927	0.000	0.000	0.000	0.000	0.000	0.000
57	B	364	ASP	-1	-0.863	-0.929	132.208	-0.015	-0.015	0.000	0.000	0.000	0.000
58	B	365	PRO	0	-0.012	-0.039	129.790	0.000	0.000	0.000	0.000	0.000	0.000
59	B	366	GLU	-1	-0.906	-0.942	128.669	-0.016	-0.016	0.000	0.000	0.000	0.000
60	B	367	GLU	-1	-0.882	-0.946	128.722	-0.016	-0.016	0.000	0.000	0.000	0.000
61	B	368	LEU	0	-0.091	-0.044	126.697	0.000	0.000	0.000	0.000	0.000	0.000
62	B	369	GLU	-1	-0.935	-0.972	124.184	-0.017	-0.017	0.000	0.000	0.000	0.000
63	B	370	ASP	-1	-0.944	-0.943	123.840	-0.017	-0.017	0.000	0.000	0.000	0.000
64	B	371	LEU	0	-0.028	0.008	123.903	0.000	0.000	0.000	0.000	0.000	0.000
65	B	372	VAL	0	-0.096	-0.041	119.881	0.000	0.000	0.000	0.000	0.000	0.000
66	B	373	THR	0	-0.166	-0.112	119.556	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)