FMO DATABASE

FMODB ID: QVG7Y

Calculation Name: 1UTI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UTI

Chain ID: A

ChEMBL ID:

UniProt ID: O89100

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:

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	57
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-318536.761638
FMO2-HF: Nuclear repulsion	295476.596666
FMO2-HF: Total energy	-23060.164972
FMO2-MP2: Total energy	-23127.426792

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:1:VAL)

Summations of interaction energy for fragment #1(A:1:VAL)

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.
-18.323	-7.146	9.097	-6.269	-14.004	-0.036

Interaction energy analysis for fragmet #1(A:1:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.011

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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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	3	TRP	0	0.032	0.025	2.636	-3.156	-0.198	0.427	-1.525	-1.860	-0.001
4	A	4	ALA	0	0.009	0.012	2.949	-0.843	0.567	0.526	-0.698	-1.238	-0.006
5	A	5	ARG	1	0.858	0.927	4.785	0.202	0.232	-0.001	-0.008	-0.021	0.000
6	A	6	ALA	0	0.044	0.040	8.347	-0.057	-0.057	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.037	-0.013	10.125	0.094	0.094	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.038	-0.019	12.547	0.079	0.079	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.796	-0.884	14.438	-0.265	-0.265	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.054	-0.033	13.738	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.820	-0.896	16.278	-0.247	-0.247	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.025	-0.002	17.905	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.077	-0.050	19.272	0.037	0.037	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.957	-0.977	20.693	-0.245	-0.245	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.988	-1.000	20.499	-0.223	-0.223	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.929	-0.954	17.487	-0.397	-0.397	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.785	-0.892	15.679	-0.475	-0.475	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.100	-0.047	10.899	0.042	0.042	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.017	0.010	13.624	-0.050	-0.050	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.062	-0.042	10.462	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.783	0.861	15.144	0.246	0.246	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.033	-0.033	14.561	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.028	-0.022	13.626	0.035	0.035	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.794	-0.880	13.127	-0.254	-0.254	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.036	-0.036	8.158	-0.030	-0.030	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.009	0.016	7.178	0.055	0.055	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.813	-0.868	5.833	-0.503	-0.503	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.008	-0.003	2.384	-1.237	-0.435	1.861	-0.556	-2.107	-0.001
29	A	29	LEU	0	-0.048	-0.021	4.621	0.057	0.074	-0.001	-0.014	-0.001	0.000
30	A	30	ASP	-1	-0.787	-0.889	5.551	-1.413	-1.413	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.006	-0.009	2.391	-5.637	-3.561	2.262	-1.697	-2.641	-0.017
32	A	32	SER	0	-0.114	-0.069	4.419	0.218	0.431	-0.001	-0.028	-0.184	0.000
33	A	33	ASN	0	0.067	0.039	7.091	0.338	0.338	0.000	0.000	0.000	0.000
34	A	34	PRO	0	-0.014	-0.015	8.606	-0.230	-0.230	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.063	-0.040	10.185	0.093	0.093	0.000	0.000	0.000	0.000
36	A	36	TRP	0	0.013	0.012	11.113	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	37	TRP	0	-0.011	0.015	2.677	-2.851	-0.932	0.800	-0.910	-1.809	-0.011
38	A	38	THR	0	0.062	0.035	7.170	0.376	0.376	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.008	-0.009	7.249	-0.441	-0.441	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.814	0.869	8.739	0.508	0.508	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.043	0.032	10.074	-0.031	-0.031	0.000	0.000	0.000	0.000
42	A	42	HIS	0	0.007	-0.001	12.759	0.038	0.038	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.051	-0.023	15.418	0.012	0.012	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.854	0.926	15.465	0.253	0.253	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.007	-0.019	12.774	-0.035	-0.035	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.069	0.039	12.821	0.064	0.064	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.014	-0.008	11.600	-0.169	-0.169	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.003	-0.005	5.960	0.028	0.028	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.036	0.026	10.523	-0.143	-0.143	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.004	0.000	7.170	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.016	-0.016	7.781	-0.082	-0.082	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.004	-0.006	10.209	0.119	0.119	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.015	0.001	5.286	0.061	0.061	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.017	0.013	6.515	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.001	-0.014	2.355	-1.131	-0.299	1.687	-0.477	-2.043	0.003
56	A	56	MET	0	-0.043	-0.008	3.717	-0.023	0.064	0.007	0.108	-0.202	0.000
57	A	57	MET	0	-0.035	-0.004	2.968	-0.993	-0.160	1.530	-0.464	-1.898	-0.003

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