FMO DATABASE

FMODB ID: JQMY9

Calculation Name: 3M20-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3M20

Chain ID: A

ChEMBL ID:

UniProt ID: O29588

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	59
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-270389.557987
FMO2-HF: Nuclear repulsion	248309.767259
FMO2-HF: Total energy	-22079.790728
FMO2-MP2: Total energy	-22145.229133

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:PRO)

Summations of interaction energy for fragment #1(A: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.
-11.348	-19.349	34.773	-14.582	-12.19	-0.069

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.026

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	LEU	0	0.002	0.007	3.520	-1.272	1.016	-0.007	-1.089	-1.193	0.000
4	A	4	ILE	0	-0.003	0.000	6.465	-0.073	-0.073	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.011	-0.013	10.136	0.021	0.021	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.031	0.017	12.815	0.011	0.011	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.013	0.006	16.462	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.013	-0.010	19.057	0.006	0.006	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.888	0.928	21.079	0.012	0.012	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.023	0.039	17.878	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.789	-0.886	21.643	-0.126	-0.126	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.014	-0.024	20.056	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.012	0.018	19.702	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.960	0.956	19.854	0.101	0.101	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.827	0.908	16.595	0.090	0.090	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.934	0.971	15.116	0.176	0.176	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.858	-0.911	15.389	-0.272	-0.272	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.017	-0.021	13.523	-0.034	-0.034	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.051	0.015	9.834	-0.045	-0.045	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.824	-0.858	10.057	-0.736	-0.736	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.873	0.921	11.607	0.227	0.227	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.029	-0.004	8.185	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.041	-0.046	6.334	-0.150	-0.150	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.003	-0.007	6.900	-0.212	-0.212	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.008	0.004	8.893	-0.031	-0.031	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.018	0.003	3.659	-0.130	0.060	0.006	-0.044	-0.152	0.000
27	A	27	ALA	0	0.003	0.000	4.707	-0.455	-0.304	-0.001	-0.008	-0.142	0.000
28	A	28	GLU	-1	-0.933	-0.962	5.852	-0.560	-0.560	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.057	-0.018	5.720	0.072	0.072	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.072	-0.056	2.928	-1.746	0.335	1.181	-0.790	-2.471	-0.009
31	A	31	GLY	0	0.008	0.027	5.048	0.008	0.050	-0.001	-0.003	-0.038	0.000
32	A	32	MET	0	-0.096	-0.049	3.122	-1.786	-1.762	2.816	-0.662	-2.178	-0.005
33	A	33	ASP	-1	-0.849	-0.919	5.746	-0.796	-0.796	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.869	0.869	5.514	0.073	0.073	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.054	-0.029	6.582	0.196	0.196	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.022	0.018	2.806	-0.791	0.589	0.151	-0.732	-0.798	-0.002
37	A	37	ILE	0	-0.015	0.011	1.605	-4.610	-19.431	30.625	-11.098	-4.706	-0.053
38	A	38	THR	0	-0.011	0.009	3.772	1.415	2.079	0.003	-0.156	-0.512	0.000
39	A	39	ILE	0	-0.013	-0.006	5.767	0.052	0.052	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.019	-0.011	8.095	0.129	0.129	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.002	-0.002	11.064	0.025	0.025	0.000	0.000	0.000	0.000
42	A	42	HIS	0	0.010	0.013	14.016	0.010	0.010	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.785	-0.899	17.177	-0.109	-0.109	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.007	0.025	19.727	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.048	-0.027	22.729	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.071	0.047	26.343	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.853	-0.949	27.605	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.060	-0.040	25.118	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.008	-0.004	22.745	0.007	0.007	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.026	0.028	25.190	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.005	-0.012	24.139	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.004	0.002	26.692	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.022	-0.010	28.976	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.843	0.912	30.582	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.045	0.029	29.254	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.031	-0.014	24.630	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.006	-0.002	29.025	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.854	-0.904	31.305	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.905	0.945	31.662	0.011	0.011	0.000	0.000	0.000	0.000

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