FMO DATABASE

FMODB ID: ZV5RN

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	OptH
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	-320109.002248
FMO2-HF: Nuclear repulsion	297049.210885
FMO2-HF: Total energy	-23059.791363
FMO2-MP2: Total energy	-23127.039222

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.
-16.441	-6.628	7.544	-5.34	-12.018	-0.02

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 : -0.011

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	0.041	0.029	3.091	-2.985	-0.234	0.133	-1.280	-1.605	0.002
4	A	4	ALA	0	0.007	0.008	3.043	-1.027	0.268	0.309	-0.576	-1.028	-0.005
5	A	5	ARG	1	0.946	0.986	4.962	0.277	0.302	-0.001	-0.006	-0.019	0.000
6	A	6	ALA	0	0.020	0.028	8.505	-0.054	-0.054	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.044	-0.027	10.113	0.114	0.114	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.041	-0.022	12.500	0.089	0.089	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.860	-0.929	14.311	-0.314	-0.314	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.043	-0.034	14.193	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.942	-0.969	16.210	-0.268	-0.268	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.028	-0.008	17.702	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.057	-0.045	19.058	0.044	0.044	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.948	-0.957	20.428	-0.299	-0.299	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.996	-1.006	20.383	-0.256	-0.256	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.937	-0.961	17.532	-0.458	-0.458	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.809	-0.897	15.720	-0.529	-0.529	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.090	-0.038	10.835	0.043	0.043	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.013	0.016	13.895	-0.044	-0.044	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.064	-0.053	10.578	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.974	0.993	15.163	0.254	0.254	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.007	-0.015	14.536	-0.030	-0.030	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.067	-0.045	13.587	0.043	0.043	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.859	-0.940	12.802	-0.288	-0.288	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.037	-0.034	8.024	-0.049	-0.049	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.012	0.016	6.831	0.072	0.072	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.842	-0.909	5.876	-0.649	-0.649	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.026	-0.018	2.382	-1.106	-0.261	1.341	-0.461	-1.725	-0.001
29	A	29	LEU	0	-0.063	-0.045	4.584	0.068	0.061	-0.001	-0.014	0.023	0.000
30	A	30	ASP	-1	-0.842	-0.914	6.186	-1.383	-1.383	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.015	-0.005	2.727	-3.503	-1.773	0.404	-0.825	-1.309	-0.006
32	A	32	SER	0	-0.110	-0.062	4.683	0.261	0.395	-0.001	-0.009	-0.124	0.000
33	A	33	ASN	0	0.047	0.036	7.894	0.318	0.318	0.000	0.000	0.000	0.000
34	A	34	PRO	0	-0.006	-0.018	8.772	-0.236	-0.236	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.055	-0.020	9.926	0.043	0.043	0.000	0.000	0.000	0.000
36	A	36	TRP	0	0.033	0.017	11.136	-0.035	-0.035	0.000	0.000	0.000	0.000
37	A	37	TRP	0	-0.014	0.005	2.399	-2.832	-1.199	1.121	-0.874	-1.880	-0.010
38	A	38	THR	0	0.049	0.031	7.707	0.380	0.380	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.007	-0.014	7.496	-0.491	-0.491	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.810	0.891	8.620	0.623	0.623	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.056	0.030	10.153	-0.034	-0.034	0.000	0.000	0.000	0.000
42	A	42	HIS	0	0.030	0.027	12.870	0.054	0.054	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.098	-0.059	15.260	0.024	0.024	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.922	0.970	15.587	0.261	0.261	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.013	-0.006	12.594	-0.052	-0.052	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.050	0.024	12.591	0.077	0.077	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.018	-0.017	11.654	-0.184	-0.184	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.002	0.003	6.008	0.053	0.053	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.044	0.025	10.335	-0.169	-0.169	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.044	0.024	7.216	-0.049	-0.049	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.033	-0.026	7.722	-0.055	-0.055	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.020	-0.014	10.086	0.134	0.134	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.012	0.007	5.210	0.067	0.067	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.009	0.012	6.806	-0.036	-0.036	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.006	-0.016	2.475	-1.087	-0.159	1.090	-0.386	-1.631	0.002
56	A	56	MET	0	-0.052	-0.005	3.601	-0.006	0.171	0.005	0.027	-0.209	0.000
57	A	57	MET	0	-0.017	-0.003	2.200	-1.184	-0.882	3.144	-0.936	-2.511	-0.002

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