FMO DATABASE

FMODB ID: 66Q7Z

Calculation Name: 4UG3-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UG3

Chain ID: C

ChEMBL ID:

UniProt ID: P0CI74

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	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	-282269.720168
FMO2-HF: Nuclear repulsion	258244.721741
FMO2-HF: Total energy	-24024.998427
FMO2-MP2: Total energy	-24094.63963

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(C:1:MET)

Summations of interaction energy for fragment #1(C:1: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.
-32.179	-30.376	18.155	-9.917	-10.04	-0.054

Interaction energy analysis for fragmet #1(C:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.046 / q_NPA : -0.031

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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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	C	3	ALA	0	0.032	0.004	3.474	-0.908	0.674	0.001	-0.630	-0.952	0.002
4	C	4	ASP	-1	-0.769	-0.868	1.978	-23.073	-20.609	9.321	-5.623	-6.162	-0.083
5	C	5	LYS	1	0.759	0.858	2.055	-9.988	-12.231	8.833	-3.664	-2.926	0.027
6	C	6	VAL	0	-0.055	0.002	6.889	0.413	0.413	0.000	0.000	0.000	0.000
7	C	7	LYS	1	0.931	0.953	9.265	0.237	0.237	0.000	0.000	0.000	0.000
8	C	8	LEU	0	0.011	0.016	12.434	-0.023	-0.023	0.000	0.000	0.000	0.000
9	C	9	SER	0	0.005	-0.032	12.610	0.003	0.003	0.000	0.000	0.000	0.000
10	C	10	ALA	0	0.071	0.010	14.219	0.026	0.026	0.000	0.000	0.000	0.000
11	C	11	LYS	1	0.844	0.913	16.898	0.244	0.244	0.000	0.000	0.000	0.000
12	C	12	GLU	-1	-0.809	-0.882	14.723	-0.477	-0.477	0.000	0.000	0.000	0.000
13	C	13	ILE	0	-0.054	-0.025	17.329	0.015	0.015	0.000	0.000	0.000	0.000
14	C	14	LEU	0	-0.009	-0.001	20.502	0.016	0.016	0.000	0.000	0.000	0.000
15	C	15	GLU	-1	-0.858	-0.913	20.977	-0.207	-0.207	0.000	0.000	0.000	0.000
16	C	16	LYS	1	0.817	0.936	22.152	0.181	0.181	0.000	0.000	0.000	0.000
17	C	17	GLU	-1	-0.882	-0.928	23.953	-0.115	-0.115	0.000	0.000	0.000	0.000
18	C	18	PHE	0	-0.048	-0.033	25.026	-0.014	-0.014	0.000	0.000	0.000	0.000
19	C	19	LYS	1	0.963	0.974	29.466	0.127	0.127	0.000	0.000	0.000	0.000
20	C	20	THR	0	0.070	0.035	32.784	0.002	0.002	0.000	0.000	0.000	0.000
21	C	21	GLY	0	-0.022	-0.009	35.724	-0.001	-0.001	0.000	0.000	0.000	0.000
22	C	22	VAL	0	-0.002	-0.010	38.631	0.002	0.002	0.000	0.000	0.000	0.000
23	C	23	ARG	1	0.951	0.969	40.851	0.037	0.037	0.000	0.000	0.000	0.000
24	C	24	GLY	0	0.013	0.011	36.521	-0.003	-0.003	0.000	0.000	0.000	0.000
25	C	25	TYR	0	-0.028	-0.010	30.820	0.008	0.008	0.000	0.000	0.000	0.000
26	C	26	LYS	1	0.840	0.912	35.176	0.023	0.023	0.000	0.000	0.000	0.000
27	C	27	GLN	0	0.044	0.014	33.656	0.002	0.002	0.000	0.000	0.000	0.000
28	C	28	GLU	-1	-0.812	-0.908	32.912	-0.039	-0.039	0.000	0.000	0.000	0.000
29	C	29	ASP	-1	-0.912	-0.953	33.294	-0.024	-0.024	0.000	0.000	0.000	0.000
30	C	30	VAL	0	-0.015	-0.011	28.641	0.003	0.003	0.000	0.000	0.000	0.000
31	C	31	ASP	-1	-0.888	-0.937	28.547	-0.070	-0.070	0.000	0.000	0.000	0.000
32	C	32	LYS	1	0.971	0.981	28.297	0.020	0.020	0.000	0.000	0.000	0.000
33	C	33	PHE	0	-0.019	-0.008	25.919	0.004	0.004	0.000	0.000	0.000	0.000
34	C	34	LEU	0	0.001	-0.002	23.427	0.000	0.000	0.000	0.000	0.000	0.000
35	C	35	ASP	-1	-0.861	-0.926	23.738	-0.056	-0.056	0.000	0.000	0.000	0.000
36	C	36	MET	0	-0.114	-0.056	24.331	0.004	0.004	0.000	0.000	0.000	0.000
37	C	37	ILE	0	0.042	0.023	20.098	0.005	0.005	0.000	0.000	0.000	0.000
38	C	38	ILE	0	-0.026	-0.015	19.917	-0.006	-0.006	0.000	0.000	0.000	0.000
39	C	39	LYS	1	0.855	0.928	19.627	-0.002	-0.002	0.000	0.000	0.000	0.000
40	C	40	ASP	-1	-0.870	-0.937	19.513	0.039	0.039	0.000	0.000	0.000	0.000
41	C	41	TYR	0	-0.077	-0.045	14.078	-0.008	-0.008	0.000	0.000	0.000	0.000
42	C	42	GLU	-1	-0.900	-0.948	15.295	-0.031	-0.031	0.000	0.000	0.000	0.000
43	C	43	THR	0	-0.048	-0.025	17.081	0.020	0.020	0.000	0.000	0.000	0.000
44	C	44	PHE	0	-0.006	-0.014	13.491	0.028	0.028	0.000	0.000	0.000	0.000
45	C	45	HIS	0	-0.034	-0.014	9.827	0.061	0.061	0.000	0.000	0.000	0.000
46	C	46	GLN	0	0.014	0.019	12.736	0.063	0.063	0.000	0.000	0.000	0.000
47	C	47	GLU	-1	-0.915	-0.946	14.703	0.266	0.266	0.000	0.000	0.000	0.000
48	C	48	ILE	0	-0.052	-0.035	8.250	0.058	0.058	0.000	0.000	0.000	0.000
49	C	49	GLU	-1	-0.982	-0.996	11.104	0.255	0.255	0.000	0.000	0.000	0.000
50	C	50	GLU	-1	-0.930	-0.974	12.159	0.278	0.278	0.000	0.000	0.000	0.000
51	C	51	LEU	0	0.040	0.021	12.252	0.030	0.030	0.000	0.000	0.000	0.000
52	C	52	GLN	0	-0.076	-0.029	6.721	0.118	0.118	0.000	0.000	0.000	0.000
53	C	53	GLN	0	-0.017	-0.021	11.004	0.014	0.014	0.000	0.000	0.000	0.000
54	C	54	GLU	-1	-0.946	-0.948	13.881	0.328	0.328	0.000	0.000	0.000	0.000
55	C	55	ASN	0	-0.067	-0.048	12.053	-0.008	-0.008	0.000	0.000	0.000	0.000
56	C	56	LEU	0	-0.088	-0.039	10.085	0.005	0.005	0.000	0.000	0.000	0.000
57	C	57	GLN	0	-0.108	-0.036	13.906	-0.061	-0.061	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:1:MET)