FMO DATABASE

FMODB ID: 7GV8K

Calculation Name: 1UFI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UFI

Chain ID: A

ChEMBL ID:

UniProt ID: P07199

Base Structure: X-ray

Registration Date: 2023-06-20

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	48
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-225077.978574
FMO2-HF: Nuclear repulsion	205043.943917
FMO2-HF: Total energy	-20034.034656
FMO2-MP2: Total energy	-20091.320941

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:3:HIS)

Summations of interaction energy for fragment #1(A:3:HIS)

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.
-1.254	-0.027	-0.01	-0.577	-0.64	0.002

Interaction energy analysis for fragmet #1(A:3:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : -0.009

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	5	PRO	0	0.004	-0.005	3.855	-1.548	-0.321	-0.010	-0.577	-0.640	0.002
4	A	6	VAL	0	0.005	0.007	6.349	0.564	0.564	0.000	0.000	0.000	0.000
5	A	7	PRO	0	-0.041	-0.002	8.077	-0.202	-0.202	0.000	0.000	0.000	0.000
6	A	8	SER	0	-0.010	-0.051	11.529	0.024	0.024	0.000	0.000	0.000	0.000
7	A	9	PHE	0	0.054	0.001	14.932	0.051	0.051	0.000	0.000	0.000	0.000
8	A	10	GLY	0	0.024	0.014	17.121	0.014	0.014	0.000	0.000	0.000	0.000
9	A	11	GLU	-1	-0.834	-0.878	14.235	0.430	0.430	0.000	0.000	0.000	0.000
10	A	12	ALA	0	-0.003	0.006	13.873	0.045	0.045	0.000	0.000	0.000	0.000
11	A	13	MET	0	0.012	0.012	15.003	0.053	0.053	0.000	0.000	0.000	0.000
12	A	14	ALA	0	-0.001	0.010	18.343	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	15	TYR	0	0.008	-0.017	12.445	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	16	PHE	0	0.013	0.014	16.388	0.024	0.024	0.000	0.000	0.000	0.000
15	A	17	ALA	0	0.009	0.003	17.569	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	18	MET	0	-0.065	-0.031	18.271	-0.064	-0.064	0.000	0.000	0.000	0.000
17	A	19	VAL	0	0.017	0.011	15.304	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.832	0.895	18.636	-0.469	-0.469	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.953	0.992	21.969	-0.369	-0.369	0.000	0.000	0.000	0.000
20	A	22	TYR	0	0.004	0.005	19.423	-0.040	-0.040	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.002	0.005	20.598	-0.031	-0.031	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.040	-0.050	23.046	-0.033	-0.033	0.000	0.000	0.000	0.000
23	A	25	SER	0	-0.094	-0.043	24.706	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	26	PHE	0	-0.025	-0.003	22.630	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	27	PRO	0	-0.016	-0.020	27.952	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	28	ILE	0	-0.021	0.002	26.252	0.024	0.024	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.787	-0.894	28.878	0.343	0.343	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.857	-0.938	29.422	0.301	0.301	0.000	0.000	0.000	0.000
29	A	31	ARG	1	0.895	0.952	26.808	-0.388	-0.388	0.000	0.000	0.000	0.000
30	A	32	VAL	0	0.001	-0.014	23.680	0.037	0.037	0.000	0.000	0.000	0.000
31	A	33	GLN	0	0.009	0.006	24.895	0.025	0.025	0.000	0.000	0.000	0.000
32	A	34	SER	0	0.017	0.001	26.665	0.013	0.013	0.000	0.000	0.000	0.000
33	A	35	HIS	0	0.006	0.002	21.928	0.019	0.019	0.000	0.000	0.000	0.000
34	A	36	ILE	0	-0.038	-0.008	21.736	0.047	0.047	0.000	0.000	0.000	0.000
35	A	37	LEU	0	0.014	0.008	22.431	0.020	0.020	0.000	0.000	0.000	0.000
36	A	38	HIS	0	-0.033	-0.021	23.258	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.021	0.017	15.885	0.014	0.014	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.799	-0.878	19.426	0.483	0.483	0.000	0.000	0.000	0.000
39	A	41	HIS	0	0.014	0.006	21.401	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	42	ASP	-1	-0.875	-0.946	19.257	0.551	0.551	0.000	0.000	0.000	0.000
41	A	43	LEU	0	-0.038	-0.008	14.865	0.008	0.008	0.000	0.000	0.000	0.000
42	A	44	VAL	0	-0.001	0.011	18.553	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	45	HIS	0	-0.033	-0.031	21.816	-0.064	-0.064	0.000	0.000	0.000	0.000
44	A	46	VAL	0	-0.041	-0.031	17.133	-0.037	-0.037	0.000	0.000	0.000	0.000
45	A	47	THR	0	0.009	-0.003	18.448	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.854	0.925	19.934	-0.341	-0.341	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.896	0.961	22.559	-0.473	-0.473	0.000	0.000	0.000	0.000
48	A	50	ASN	0	-0.014	0.014	17.890	-0.043	-0.043	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:HIS)