FMO DATABASE

FMODB ID: R5J48

Calculation Name: 4XO1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XO1

Chain ID: A

ChEMBL ID:

UniProt ID: P0AC92

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	60
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-296179.639242
FMO2-HF: Nuclear repulsion	270754.224282
FMO2-HF: Total energy	-25425.41496
FMO2-MP2: Total energy	-25496.097227

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:MET)

Summations of interaction energy for fragment #1(A: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.
-16.581	-9.079	10.878	-5.943	-12.437	-0.053

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.040 / q_NPA : -0.014

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	A	3	ILE	0	0.057	0.007	3.236	-2.876	-0.515	0.053	-1.293	-1.121	-0.001
4	A	4	GLU	-1	-0.793	-0.881	5.949	-0.981	-0.981	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.842	-0.910	2.397	-8.566	-5.649	5.118	-3.243	-4.793	-0.032
6	A	6	LEU	0	-0.008	-0.010	2.417	-2.967	-1.441	4.338	-1.303	-4.561	-0.004
7	A	7	LYS	1	0.837	0.921	3.057	2.227	1.611	0.044	0.860	-0.288	0.000
8	A	8	LYS	1	0.911	0.957	6.008	1.480	1.480	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.061	-0.018	2.439	-4.034	-2.759	1.326	-0.964	-1.636	-0.016
10	A	10	ALA	0	0.056	0.029	5.398	0.519	0.558	-0.001	0.000	-0.038	0.000
11	A	11	GLU	-1	-0.935	-0.992	7.683	-0.841	-0.841	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.029	-0.023	8.810	0.233	0.233	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.869	-0.926	6.764	-1.044	-1.044	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.045	-0.025	10.608	0.169	0.169	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.015	-0.002	13.173	0.094	0.094	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.850	-0.930	13.209	-0.497	-0.497	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.025	-0.011	14.732	0.085	0.085	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.009	-0.015	16.542	0.060	0.060	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.013	0.008	18.366	0.040	0.040	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.027	-0.010	18.889	0.017	0.017	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.751	0.849	20.272	0.233	0.233	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.020	0.015	22.553	0.023	0.023	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.026	0.018	23.919	0.019	0.019	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.858	-0.913	23.584	-0.154	-0.154	0.000	0.000	0.000	0.000
25	A	25	MET	0	0.005	0.006	26.337	0.019	0.019	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.073	0.051	28.421	0.011	0.011	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.914	0.957	28.129	0.133	0.133	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.044	-0.023	28.880	0.011	0.011	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.042	-0.032	32.222	0.007	0.007	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.011	0.011	34.304	0.006	0.006	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.862	0.934	34.186	0.096	0.096	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.897	-0.950	31.513	-0.138	-0.138	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.036	-0.031	26.697	0.005	0.005	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.007	0.009	29.293	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.839	-0.922	28.104	-0.161	-0.161	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.015	-0.009	23.609	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.861	0.936	25.912	0.141	0.141	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.047	0.014	20.771	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.027	-0.011	24.292	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.043	0.027	22.730	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.777	0.880	22.832	0.168	0.168	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.829	-0.933	22.855	-0.186	-0.186	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.831	0.915	24.301	0.126	0.126	0.000	0.000	0.000	0.000
44	A	44	MET	0	0.008	-0.004	25.610	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.012	-0.007	22.780	0.008	0.008	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.012	0.018	21.249	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.077	-0.036	17.639	0.008	0.008	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.823	-0.886	18.962	-0.138	-0.138	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.009	-0.012	18.766	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.030	0.011	18.041	0.015	0.015	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.810	-0.890	21.315	-0.147	-0.147	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.017	0.017	22.001	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.788	0.870	24.832	0.162	0.162	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.024	0.019	25.745	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.884	0.965	28.653	0.143	0.143	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.028	-0.003	30.824	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.015	0.007	33.271	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.022	-0.030	36.200	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.923	-0.952	39.471	-0.076	-0.076	0.000	0.000	0.000	0.000
60	A	60	HIS	0	-0.025	-0.005	42.749	0.003	0.003	0.000	0.000	0.000	0.000

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