FMO DATABASE

FMODB ID: 76JVK

Calculation Name: 4EUY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EUY

Chain ID: A

ChEMBL ID:

UniProt ID: Q73E61

Base Structure: X-ray

Registration Date: 2023-09-20

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	85
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-631185.515147
FMO2-HF: Nuclear repulsion	595054.705087
FMO2-HF: Total energy	-36130.81006
FMO2-MP2: Total energy	-36235.401847

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:9:GLU)

Summations of interaction energy for fragment #1(A:9:GLU)

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.
58.905	63.189	3.213	-3.494	-4.004	0.004

Interaction energy analysis for fragmet #1(A:9:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.898 / q_NPA : -0.960

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	11	ALA	0	-0.047	-0.030	3.710	-16.046	-13.017	0.018	-1.544	-1.504	0.006
4	A	12	THR	0	0.000	-0.008	2.287	-4.365	-3.750	3.193	-1.780	-2.028	-0.002
5	A	13	TYR	0	-0.039	-0.026	3.668	-7.978	-7.338	0.002	-0.170	-0.472	0.000
6	A	14	ILE	0	-0.042	-0.028	7.002	-2.902	-2.902	0.000	0.000	0.000	0.000
7	A	15	GLU	-1	-0.867	-0.908	5.636	37.602	37.602	0.000	0.000	0.000	0.000
8	A	16	GLU	-1	-0.908	-0.948	8.311	22.307	22.307	0.000	0.000	0.000	0.000
9	A	17	GLN	0	-0.121	-0.068	10.727	-2.286	-2.286	0.000	0.000	0.000	0.000
10	A	18	GLN	0	-0.015	-0.013	13.479	-1.116	-1.116	0.000	0.000	0.000	0.000
11	A	19	LEU	0	-0.017	0.001	14.702	0.504	0.504	0.000	0.000	0.000	0.000
12	A	20	VAL	0	0.053	0.035	11.348	-0.209	-0.209	0.000	0.000	0.000	0.000
13	A	21	LEU	0	0.019	0.007	14.479	-0.335	-0.335	0.000	0.000	0.000	0.000
14	A	22	LEU	0	-0.013	-0.007	8.506	0.185	0.185	0.000	0.000	0.000	0.000
15	A	23	PHE	0	-0.011	-0.003	13.127	-1.527	-1.527	0.000	0.000	0.000	0.000
16	A	24	ILE	0	-0.017	-0.009	11.746	0.726	0.726	0.000	0.000	0.000	0.000
17	A	25	LYS	1	0.866	0.924	14.744	-17.871	-17.871	0.000	0.000	0.000	0.000
18	A	26	THR	0	0.027	0.022	16.223	1.257	1.257	0.000	0.000	0.000	0.000
19	A	27	GLU	-1	-0.864	-0.941	18.579	15.893	15.893	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.072	-0.030	20.655	-0.787	-0.787	0.000	0.000	0.000	0.000
21	A	29	CYS	0	0.003	0.016	21.000	-0.192	-0.192	0.000	0.000	0.000	0.000
22	A	30	GLY	0	0.018	0.017	24.510	0.091	0.091	0.000	0.000	0.000	0.000
23	A	31	VAL	0	0.019	-0.014	24.769	-0.039	-0.039	0.000	0.000	0.000	0.000
24	A	33	ASP	-1	-0.826	-0.901	22.909	13.345	13.345	0.000	0.000	0.000	0.000
25	A	34	VAL	0	-0.078	-0.049	24.312	-0.144	-0.144	0.000	0.000	0.000	0.000
26	A	35	MET	0	-0.001	-0.016	23.487	-0.204	-0.204	0.000	0.000	0.000	0.000
27	A	36	LEU	0	0.027	0.033	19.242	0.050	0.050	0.000	0.000	0.000	0.000
28	A	37	ARG	1	0.920	0.962	22.448	-10.750	-10.750	0.000	0.000	0.000	0.000
29	A	38	LYS	1	0.905	0.942	25.601	-10.206	-10.206	0.000	0.000	0.000	0.000
30	A	39	VAL	0	0.040	0.013	20.135	-0.183	-0.183	0.000	0.000	0.000	0.000
31	A	40	ASN	0	0.023	-0.005	21.241	0.467	0.467	0.000	0.000	0.000	0.000
32	A	41	TYR	0	-0.056	-0.003	23.566	-0.176	-0.176	0.000	0.000	0.000	0.000
33	A	42	VAL	0	0.040	0.018	25.024	-0.128	-0.128	0.000	0.000	0.000	0.000
34	A	43	LEU	0	-0.009	-0.015	19.726	-0.062	-0.062	0.000	0.000	0.000	0.000
35	A	44	GLU	-1	-0.953	-0.962	23.947	10.723	10.723	0.000	0.000	0.000	0.000
36	A	45	ASN	0	-0.120	-0.062	26.656	-0.373	-0.373	0.000	0.000	0.000	0.000
37	A	46	TYR	0	-0.071	-0.056	23.945	-0.234	-0.234	0.000	0.000	0.000	0.000
38	A	47	ASN	0	-0.009	-0.020	23.023	0.221	0.221	0.000	0.000	0.000	0.000
39	A	48	TYR	0	-0.031	-0.008	21.180	0.429	0.429	0.000	0.000	0.000	0.000
40	A	49	VAL	0	-0.009	0.005	18.102	0.471	0.471	0.000	0.000	0.000	0.000
41	A	50	GLU	-1	-0.859	-0.899	12.913	21.797	21.797	0.000	0.000	0.000	0.000
42	A	51	LYS	1	0.819	0.897	15.095	-16.685	-16.685	0.000	0.000	0.000	0.000
43	A	52	ILE	0	0.042	0.024	8.777	0.235	0.235	0.000	0.000	0.000	0.000
44	A	53	GLU	-1	-0.841	-0.914	12.400	16.114	16.114	0.000	0.000	0.000	0.000
45	A	54	ILE	0	0.006	0.000	8.145	1.203	1.203	0.000	0.000	0.000	0.000
46	A	55	LEU	0	-0.030	-0.018	11.902	-1.540	-1.540	0.000	0.000	0.000	0.000
47	A	56	LEU	0	-0.017	-0.009	11.401	1.240	1.240	0.000	0.000	0.000	0.000
48	A	57	GLN	0	0.022	-0.003	14.629	-0.652	-0.652	0.000	0.000	0.000	0.000
49	A	58	ASP	-1	-0.880	-0.932	17.217	13.591	13.591	0.000	0.000	0.000	0.000
50	A	59	MET	0	-0.076	-0.030	15.398	-0.523	-0.523	0.000	0.000	0.000	0.000
51	A	69	PHE	0	0.039	0.021	16.836	-0.184	-0.184	0.000	0.000	0.000	0.000
52	A	70	THR	0	-0.038	-0.026	20.447	0.165	0.165	0.000	0.000	0.000	0.000
53	A	71	GLY	0	0.038	0.058	19.358	0.668	0.668	0.000	0.000	0.000	0.000
54	A	72	PRO	0	-0.009	-0.028	19.203	-0.801	-0.801	0.000	0.000	0.000	0.000
55	A	73	THR	0	-0.002	-0.025	16.217	-0.998	-0.998	0.000	0.000	0.000	0.000
56	A	74	VAL	0	0.007	0.021	16.547	0.717	0.717	0.000	0.000	0.000	0.000
57	A	75	LEU	0	-0.025	-0.003	12.070	-0.620	-0.620	0.000	0.000	0.000	0.000
58	A	76	LEU	0	0.012	0.017	15.229	0.427	0.427	0.000	0.000	0.000	0.000
59	A	77	PHE	0	0.043	0.007	11.040	-0.117	-0.117	0.000	0.000	0.000	0.000
60	A	78	TYR	0	-0.003	-0.008	13.992	-0.289	-0.289	0.000	0.000	0.000	0.000
61	A	79	ASN	0	0.008	0.003	13.622	-0.108	-0.108	0.000	0.000	0.000	0.000
62	A	80	GLY	0	0.149	0.088	10.319	-0.101	-0.101	0.000	0.000	0.000	0.000
63	A	81	LYS	1	0.763	0.870	11.127	-18.686	-18.686	0.000	0.000	0.000	0.000
64	A	82	GLU	-1	-0.777	-0.838	13.364	18.303	18.303	0.000	0.000	0.000	0.000
65	A	83	ILE	0	-0.044	-0.031	14.707	-0.814	-0.814	0.000	0.000	0.000	0.000
66	A	84	LEU	0	-0.011	-0.001	17.585	-0.820	-0.820	0.000	0.000	0.000	0.000
67	A	85	ARG	1	0.819	0.877	14.030	-16.968	-16.968	0.000	0.000	0.000	0.000
68	A	86	GLU	-1	-0.802	-0.875	18.987	11.105	11.105	0.000	0.000	0.000	0.000
69	A	87	SER	0	-0.014	-0.045	19.754	0.552	0.552	0.000	0.000	0.000	0.000
70	A	88	ARG	1	0.883	0.963	21.740	-13.292	-13.292	0.000	0.000	0.000	0.000
71	A	89	PHE	0	-0.047	-0.050	24.090	-0.262	-0.262	0.000	0.000	0.000	0.000
72	A	90	ILE	0	0.005	0.005	21.134	0.034	0.034	0.000	0.000	0.000	0.000
73	A	91	SER	0	-0.029	-0.014	25.271	-0.450	-0.450	0.000	0.000	0.000	0.000
74	A	92	LEU	0	0.015	0.000	25.385	0.286	0.286	0.000	0.000	0.000	0.000
75	A	93	GLU	-1	-0.852	-0.899	27.151	9.393	9.393	0.000	0.000	0.000	0.000
76	A	94	ASN	0	-0.005	-0.028	25.939	-0.232	-0.232	0.000	0.000	0.000	0.000
77	A	95	LEU	0	-0.019	0.009	20.541	0.211	0.211	0.000	0.000	0.000	0.000
78	A	96	GLU	-1	-0.817	-0.885	24.190	10.612	10.612	0.000	0.000	0.000	0.000
79	A	97	ARG	1	0.870	0.929	26.554	-9.305	-9.305	0.000	0.000	0.000	0.000
80	A	98	THR	0	-0.018	-0.030	21.883	-0.027	-0.027	0.000	0.000	0.000	0.000
81	A	99	ILE	0	0.009	0.002	21.324	0.212	0.212	0.000	0.000	0.000	0.000
82	A	100	GLN	0	0.012	-0.008	23.532	-0.084	-0.084	0.000	0.000	0.000	0.000
83	A	101	LEU	0	-0.167	-0.103	25.040	-0.271	-0.271	0.000	0.000	0.000	0.000
84	A	102	PHE	0	-0.108	-0.110	20.887	0.187	0.187	0.000	0.000	0.000	0.000
85	A	103	GLU	-1	-0.932	-0.862	24.547	9.524	9.524	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:GLU)