FMO DATABASE

FMODB ID: 177KZ

Calculation Name: 5EOA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EOA

Chain ID: A

ChEMBL ID:

UniProt ID: Q96CV9

Base Structure: X-ray

Registration Date: 2023-06-21

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	72
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-339926.767625
FMO2-HF: Nuclear repulsion	309244.95047
FMO2-HF: Total energy	-30681.817155
FMO2-MP2: Total energy	-30769.446121

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:30:PRO)

Summations of interaction energy for fragment #1(A:30:PRO)

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.
-13.832	-9.258	8.622	-6.09	-7.109	-0.015

Interaction energy analysis for fragmet #1(A:30:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / 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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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	32	LEU	0	0.030	0.019	3.594	-3.793	-0.782	-0.002	-1.463	-1.547	0.006
4	A	33	ASP	-1	-0.923	-0.951	1.664	-9.456	-8.337	8.621	-4.631	-5.110	-0.022
5	A	34	THR	0	-0.082	-0.041	3.442	-1.217	-0.773	0.003	0.004	-0.452	0.001
6	A	35	PHE	0	-0.004	0.005	5.922	0.351	0.351	0.000	0.000	0.000	0.000
7	A	36	THR	0	0.008	-0.033	9.489	-0.039	-0.039	0.000	0.000	0.000	0.000
8	A	37	PRO	0	0.017	-0.018	12.227	-0.031	-0.031	0.000	0.000	0.000	0.000
9	A	38	GLU	-1	-0.933	-0.960	15.535	0.054	0.054	0.000	0.000	0.000	0.000
10	A	39	GLU	-1	-0.776	-0.861	11.581	0.088	0.088	0.000	0.000	0.000	0.000
11	A	40	LEU	0	-0.032	-0.013	12.059	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	41	LEU	0	0.005	-0.013	15.049	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	42	GLN	0	-0.034	-0.017	17.125	0.004	0.004	0.000	0.000	0.000	0.000
14	A	43	GLN	0	-0.019	-0.013	14.000	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	44	MET	0	-0.029	-0.006	17.443	0.007	0.007	0.000	0.000	0.000	0.000
16	A	45	LYS	1	0.935	0.975	20.133	0.058	0.058	0.000	0.000	0.000	0.000
17	A	46	GLU	-1	-0.806	-0.874	18.528	-0.074	-0.074	0.000	0.000	0.000	0.000
18	A	47	LEU	0	0.013	-0.004	18.805	0.004	0.004	0.000	0.000	0.000	0.000
19	A	48	LEU	0	-0.004	0.009	21.789	0.003	0.003	0.000	0.000	0.000	0.000
20	A	49	THR	0	-0.020	-0.021	24.976	0.008	0.008	0.000	0.000	0.000	0.000
21	A	50	LYS	1	0.949	0.975	21.906	0.123	0.123	0.000	0.000	0.000	0.000
22	A	51	ASN	0	-0.020	-0.026	23.902	0.004	0.004	0.000	0.000	0.000	0.000
23	A	52	HIS	0	0.024	0.026	27.248	0.002	0.002	0.000	0.000	0.000	0.000
24	A	53	GLN	0	0.009	-0.006	29.133	0.005	0.005	0.000	0.000	0.000	0.000
25	A	54	LEU	0	0.001	0.010	27.609	0.003	0.003	0.000	0.000	0.000	0.000
26	A	55	LYS	1	0.854	0.903	30.613	0.062	0.062	0.000	0.000	0.000	0.000
27	A	56	GLU	-1	-0.775	-0.868	33.098	-0.045	-0.045	0.000	0.000	0.000	0.000
28	A	57	ALA	0	0.027	0.017	33.522	0.004	0.004	0.000	0.000	0.000	0.000
29	A	58	MET	0	0.002	-0.005	31.681	0.002	0.002	0.000	0.000	0.000	0.000
30	A	59	LYS	1	0.825	0.911	36.406	0.049	0.049	0.000	0.000	0.000	0.000
31	A	60	LEU	0	0.014	0.012	38.237	0.002	0.002	0.000	0.000	0.000	0.000
32	A	61	ASN	0	0.016	0.011	36.621	0.004	0.004	0.000	0.000	0.000	0.000
33	A	62	ASN	0	-0.038	-0.031	39.239	0.002	0.002	0.000	0.000	0.000	0.000
34	A	63	GLN	0	-0.020	-0.002	42.221	0.001	0.001	0.000	0.000	0.000	0.000
35	A	64	ALA	0	-0.002	-0.007	43.284	0.002	0.002	0.000	0.000	0.000	0.000
36	A	65	MET	0	0.002	-0.007	42.514	0.002	0.002	0.000	0.000	0.000	0.000
37	A	66	LYS	1	0.934	0.984	45.555	0.041	0.041	0.000	0.000	0.000	0.000
38	A	67	GLY	0	0.095	0.053	48.324	0.001	0.001	0.000	0.000	0.000	0.000
39	A	68	ARG	1	0.781	0.837	46.520	0.035	0.035	0.000	0.000	0.000	0.000
40	A	69	PHE	0	0.002	0.007	49.431	0.001	0.001	0.000	0.000	0.000	0.000
41	A	70	GLU	-1	-0.926	-0.966	51.044	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	71	GLU	-1	-0.805	-0.859	51.595	-0.030	-0.030	0.000	0.000	0.000	0.000
43	A	72	LEU	0	-0.024	-0.015	50.557	0.001	0.001	0.000	0.000	0.000	0.000
44	A	73	SER	0	-0.031	-0.021	54.715	0.001	0.001	0.000	0.000	0.000	0.000
45	A	74	ALA	0	0.004	0.005	56.959	0.001	0.001	0.000	0.000	0.000	0.000
46	A	75	TRP	0	0.000	0.000	57.328	0.001	0.001	0.000	0.000	0.000	0.000
47	A	76	THR	0	0.003	-0.004	58.375	0.001	0.001	0.000	0.000	0.000	0.000
48	A	77	GLU	-1	-0.807	-0.886	60.193	-0.025	-0.025	0.000	0.000	0.000	0.000
49	A	78	LYS	1	0.893	0.946	62.465	0.022	0.022	0.000	0.000	0.000	0.000
50	A	79	GLN	0	-0.057	-0.033	61.401	0.001	0.001	0.000	0.000	0.000	0.000
51	A	80	LYS	1	0.788	0.872	62.229	0.027	0.027	0.000	0.000	0.000	0.000
52	A	81	GLU	-1	-0.942	-0.961	65.978	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	82	GLU	-1	-0.791	-0.892	66.135	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	83	ARG	1	0.841	0.914	67.223	0.022	0.022	0.000	0.000	0.000	0.000
55	A	84	GLN	0	-0.024	-0.024	69.354	0.001	0.001	0.000	0.000	0.000	0.000
56	A	85	PHE	0	0.034	0.032	71.786	0.001	0.001	0.000	0.000	0.000	0.000
57	A	86	PHE	0	0.032	0.003	69.603	0.001	0.001	0.000	0.000	0.000	0.000
58	A	87	GLU	-1	-0.882	-0.932	72.357	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	88	ILE	0	-0.015	-0.009	74.987	0.000	0.000	0.000	0.000	0.000	0.000
60	A	89	GLN	0	-0.009	0.005	77.121	0.001	0.001	0.000	0.000	0.000	0.000
61	A	90	SER	0	-0.041	-0.012	77.044	0.000	0.000	0.000	0.000	0.000	0.000
62	A	91	LYS	1	0.880	0.920	76.301	0.018	0.018	0.000	0.000	0.000	0.000
63	A	92	GLU	-1	-0.817	-0.894	81.183	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	93	ALA	0	-0.060	-0.038	82.213	0.000	0.000	0.000	0.000	0.000	0.000
65	A	94	LYS	1	0.867	0.930	78.584	0.016	0.016	0.000	0.000	0.000	0.000
66	A	95	GLU	-1	-0.898	-0.952	84.768	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	96	ARG	1	0.968	0.986	86.110	0.013	0.013	0.000	0.000	0.000	0.000
68	A	97	LEU	0	-0.041	-0.016	87.023	0.000	0.000	0.000	0.000	0.000	0.000
69	A	98	MET	0	-0.013	-0.022	87.361	0.000	0.000	0.000	0.000	0.000	0.000
70	A	99	ALA	0	-0.035	0.008	90.974	0.000	0.000	0.000	0.000	0.000	0.000
71	A	100	LEU	0	-0.088	-0.050	92.584	0.000	0.000	0.000	0.000	0.000	0.000
72	A	101	SER	0	0.006	0.025	94.544	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:PRO)