FMO DATABASE

FMODB ID: G5GL1

Calculation Name: 3EJ9-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EJ9

Chain ID: C

ChEMBL ID:

UniProt ID: Q9EV84

Base Structure: X-ray

Registration Date: 2023-09-23

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	63
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-318392.349779
FMO2-HF: Nuclear repulsion	293278.031303
FMO2-HF: Total energy	-25114.318476
FMO2-MP2: Total energy	-25186.329356

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:PRO)

Summations of interaction energy for fragment #1(C:1: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.
-16.493	-10.815	12.088	-6.653	-11.111	-0.043

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.004

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	ILE	0	0.005	0.013	2.997	-0.673	1.234	0.046	-0.794	-1.159	0.003
4	C	4	SER	0	-0.017	-0.019	6.012	-0.158	-0.158	0.000	0.000	0.000	0.000
5	C	5	CYS	0	-0.017	-0.015	9.849	0.053	0.053	0.000	0.000	0.000	0.000
6	C	6	ASP	-1	-0.805	-0.865	12.967	0.102	0.102	0.000	0.000	0.000	0.000
7	C	7	MET	0	-0.062	-0.023	16.366	0.004	0.004	0.000	0.000	0.000	0.000
8	C	8	ARG	1	0.901	0.946	19.161	-0.018	-0.018	0.000	0.000	0.000	0.000
9	C	9	TYR	0	0.039	0.028	22.222	-0.010	-0.010	0.000	0.000	0.000	0.000
10	C	10	GLY	0	0.012	0.004	24.150	0.002	0.002	0.000	0.000	0.000	0.000
11	C	11	ARG	1	0.838	0.920	20.118	0.025	0.025	0.000	0.000	0.000	0.000
12	C	12	THR	0	0.023	0.002	23.011	-0.007	-0.007	0.000	0.000	0.000	0.000
13	C	13	ASP	-1	-0.760	-0.883	20.588	-0.163	-0.163	0.000	0.000	0.000	0.000
14	C	14	GLU	-1	-0.915	-0.952	19.499	-0.213	-0.213	0.000	0.000	0.000	0.000
15	C	15	GLN	0	0.005	0.003	19.514	-0.011	-0.011	0.000	0.000	0.000	0.000
16	C	16	LYS	1	0.831	0.916	16.638	0.082	0.082	0.000	0.000	0.000	0.000
17	C	17	ARG	1	0.866	0.926	15.031	0.177	0.177	0.000	0.000	0.000	0.000
18	C	18	ALA	0	0.028	0.022	14.879	-0.041	-0.041	0.000	0.000	0.000	0.000
19	C	19	LEU	0	-0.007	-0.003	13.044	-0.014	-0.014	0.000	0.000	0.000	0.000
20	C	20	SER	0	-0.038	-0.026	10.822	-0.021	-0.021	0.000	0.000	0.000	0.000
21	C	21	ALA	0	0.017	0.002	10.251	-0.083	-0.083	0.000	0.000	0.000	0.000
22	C	22	GLY	0	-0.039	-0.022	12.048	-0.026	-0.026	0.000	0.000	0.000	0.000
23	C	23	LEU	0	0.007	-0.008	8.128	-0.004	-0.004	0.000	0.000	0.000	0.000
24	C	24	LEU	0	0.015	0.000	6.271	0.054	0.054	0.000	0.000	0.000	0.000
25	C	25	ARG	1	0.947	0.994	7.219	0.145	0.145	0.000	0.000	0.000	0.000
26	C	26	VAL	0	-0.012	-0.013	8.648	-0.038	-0.038	0.000	0.000	0.000	0.000
27	C	27	ILE	0	0.016	0.008	2.697	-0.531	0.071	0.557	-0.231	-0.928	0.000
28	C	28	SER	0	-0.030	-0.002	4.751	-0.192	-0.045	-0.001	-0.009	-0.136	0.000
29	C	29	GLU	-1	-0.950	-0.978	5.921	-0.339	-0.339	0.000	0.000	0.000	0.000
30	C	30	ALA	0	-0.070	-0.032	6.931	0.055	0.055	0.000	0.000	0.000	0.000
31	C	31	THR	0	-0.074	-0.062	2.812	-1.107	-0.327	0.152	-0.276	-0.657	-0.001
32	C	32	GLY	0	-0.002	0.011	5.809	0.016	0.016	0.000	0.000	0.000	0.000
33	C	33	GLU	-1	-0.867	-0.917	2.396	-4.718	-3.442	1.975	-1.015	-2.235	-0.007
34	C	34	PRO	0	0.003	0.019	4.835	0.351	0.416	-0.001	-0.006	-0.058	0.000
35	C	35	ARG	1	0.972	0.956	5.637	0.168	0.168	0.000	0.000	0.000	0.000
36	C	36	GLU	-1	-0.944	-0.972	6.881	-1.446	-1.446	0.000	0.000	0.000	0.000
37	C	37	ASN	0	-0.060	-0.027	2.856	0.407	1.166	0.081	-0.273	-0.567	-0.001
38	C	38	ILE	0	-0.045	-0.011	1.938	-10.278	-10.485	9.274	-4.147	-4.919	-0.037
39	C	39	PHE	0	0.003	0.007	3.368	1.741	2.135	0.006	0.112	-0.512	0.000
40	C	40	PHE	0	-0.006	-0.030	5.115	0.269	0.224	-0.001	-0.014	0.060	0.000
41	C	41	VAL	0	-0.026	-0.002	7.780	0.046	0.046	0.000	0.000	0.000	0.000
42	C	42	ILE	0	-0.001	0.002	11.303	0.075	0.075	0.000	0.000	0.000	0.000
43	C	43	ARG	1	0.857	0.909	11.597	-0.185	-0.185	0.000	0.000	0.000	0.000
44	C	44	GLU	-1	-0.816	-0.916	17.015	-0.060	-0.060	0.000	0.000	0.000	0.000
45	C	45	GLY	0	0.017	0.010	20.484	0.006	0.006	0.000	0.000	0.000	0.000
46	C	46	SER	0	0.040	0.011	23.738	-0.006	-0.006	0.000	0.000	0.000	0.000
47	C	47	GLY	0	-0.032	-0.030	26.131	0.007	0.007	0.000	0.000	0.000	0.000
48	C	48	ILE	0	0.043	0.020	27.072	0.006	0.006	0.000	0.000	0.000	0.000
49	C	49	ASN	0	-0.019	-0.003	24.454	0.003	0.003	0.000	0.000	0.000	0.000
50	C	50	PHE	0	-0.053	-0.014	19.612	0.011	0.011	0.000	0.000	0.000	0.000
51	C	51	VAL	0	0.027	0.013	24.288	-0.008	-0.008	0.000	0.000	0.000	0.000
52	C	52	GLN	0	-0.013	-0.012	21.727	0.012	0.012	0.000	0.000	0.000	0.000
53	C	53	HIS	0	-0.003	-0.009	25.802	-0.002	-0.002	0.000	0.000	0.000	0.000
54	C	54	GLY	0	0.007	0.017	28.308	-0.001	-0.001	0.000	0.000	0.000	0.000
55	C	55	GLU	-1	-0.958	-0.965	29.700	0.037	0.037	0.000	0.000	0.000	0.000
56	C	56	HIS	0	-0.037	-0.036	28.795	0.005	0.005	0.000	0.000	0.000	0.000
57	C	57	LEU	0	-0.038	-0.010	24.255	-0.006	-0.006	0.000	0.000	0.000	0.000
58	C	58	PRO	0	0.055	0.037	28.613	-0.001	-0.001	0.000	0.000	0.000	0.000
59	C	59	ASP	-1	-0.802	-0.915	28.318	0.012	0.012	0.000	0.000	0.000	0.000
60	C	60	TYR	0	-0.050	-0.027	25.283	-0.003	-0.003	0.000	0.000	0.000	0.000
61	C	61	VAL	0	0.042	0.013	27.685	-0.001	-0.001	0.000	0.000	0.000	0.000
62	C	62	PRO	0	-0.034	-0.018	27.952	0.000	0.000	0.000	0.000	0.000	0.000
63	C	63	GLY	0	-0.011	0.016	28.736	0.000	0.000	0.000	0.000	0.000	0.000

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