FMO DATABASE

FMODB ID: R8GN8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-319864.202917
FMO2-HF: Nuclear repulsion	296804.190515
FMO2-HF: Total energy	-23060.012403
FMO2-MP2: Total energy	-23127.272552

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.
-16.316	-5.898	5.767	-4.774	-11.411	-0.017

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 : -0.003 / q_NPA : -0.013

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	0.034	0.026	3.101	-2.881	-0.200	0.103	-1.252	-1.531	0.002
4	A	4	ALA	0	0.015	0.013	3.123	-0.805	0.432	0.279	-0.530	-0.986	-0.004
5	A	5	ARG	1	0.876	0.949	4.901	0.201	0.224	-0.001	-0.006	-0.017	0.000
6	A	6	ALA	0	0.033	0.033	8.537	-0.054	-0.054	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.033	-0.018	10.062	0.105	0.105	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.043	-0.027	12.498	0.083	0.083	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.798	-0.881	14.360	-0.277	-0.277	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.031	-0.025	14.335	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.936	-0.968	16.286	-0.251	-0.251	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.023	-0.002	17.745	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.057	-0.047	19.171	0.041	0.041	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.947	-0.964	20.603	-0.272	-0.272	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.990	-1.003	20.485	-0.237	-0.237	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.934	-0.959	17.573	-0.421	-0.421	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.811	-0.897	15.818	-0.509	-0.509	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.090	-0.035	10.922	0.042	0.042	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.012	0.016	13.967	-0.041	-0.041	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.059	-0.046	10.464	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.881	0.925	15.200	0.236	0.236	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.026	-0.024	14.562	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.038	-0.031	13.620	0.039	0.039	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.801	-0.898	12.978	-0.257	-0.257	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.036	-0.030	8.061	-0.041	-0.041	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.013	0.017	7.087	0.059	0.059	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.823	-0.877	5.938	-0.532	-0.532	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.014	-0.012	2.474	-1.196	-0.169	0.930	-0.390	-1.567	-0.001
29	A	29	LEU	0	-0.053	-0.028	4.744	0.009	-0.001	-0.001	-0.012	0.023	0.000
30	A	30	ASP	-1	-0.819	-0.894	6.163	-1.451	-1.451	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.003	-0.008	2.733	-3.424	-1.699	0.379	-0.819	-1.285	-0.006
32	A	32	SER	0	-0.114	-0.074	4.704	0.222	0.359	-0.001	-0.009	-0.127	0.000
33	A	33	ASN	0	0.036	0.032	7.877	0.309	0.309	0.000	0.000	0.000	0.000
34	A	34	PRO	0	-0.005	-0.015	8.780	-0.227	-0.227	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.046	-0.018	9.947	0.019	0.019	0.000	0.000	0.000	0.000
36	A	36	TRP	0	0.018	0.008	11.193	-0.026	-0.026	0.000	0.000	0.000	0.000
37	A	37	TRP	0	-0.011	0.007	2.427	-2.849	-1.162	1.086	-0.891	-1.883	-0.010
38	A	38	THR	0	0.053	0.035	7.736	0.366	0.366	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.008	-0.015	7.645	-0.455	-0.455	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.803	0.864	8.763	0.546	0.546	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.038	0.026	10.263	-0.028	-0.028	0.000	0.000	0.000	0.000
42	A	42	HIS	0	0.010	0.006	12.971	0.041	0.041	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.093	-0.062	15.387	0.016	0.016	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.919	0.974	15.703	0.232	0.232	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.009	-0.007	12.789	-0.047	-0.047	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.056	0.025	12.728	0.070	0.070	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.025	-0.021	11.598	-0.174	-0.174	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.002	-0.001	5.972	0.048	0.048	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.042	0.026	10.423	-0.159	-0.159	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.034	0.021	7.270	-0.040	-0.040	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.027	-0.025	7.712	-0.049	-0.049	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.013	-0.012	10.118	0.126	0.126	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.016	0.007	5.150	0.071	0.071	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.011	0.014	6.717	-0.051	-0.051	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.006	-0.017	2.310	-0.927	-0.295	1.720	-0.480	-1.872	0.003
56	A	56	MET	0	-0.045	-0.004	3.604	-0.054	0.091	0.006	0.058	-0.208	0.000
57	A	57	MET	0	-0.022	-0.003	2.663	-1.392	-0.258	1.267	-0.443	-1.958	-0.001

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