FMO DATABASE

FMODB ID: NN38Q

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	OptH
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	-270462.687043
FMO2-HF: Nuclear repulsion	248383.266481
FMO2-HF: Total energy	-22079.420562
FMO2-MP2: Total energy	-22144.902914

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.
-8.75	-16.551	32.639	-11.217	-13.62	-0.063

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 : 0.015 / q_NPA : -0.009

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	3	LEU	0	-0.014	-0.003	3.741	-1.227	1.200	-0.015	-1.182	-1.230	0.000
4	A	4	ILE	0	0.005	0.007	6.519	-0.120	-0.120	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.000	-0.009	10.169	0.048	0.048	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.024	0.014	12.872	0.003	0.003	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.005	0.002	16.507	0.002	0.002	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.027	-0.016	19.124	0.002	0.002	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.924	0.957	20.995	0.046	0.046	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.002	0.028	17.898	0.004	0.004	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.820	-0.918	21.587	-0.171	-0.171	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.003	-0.018	20.083	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.011	0.012	19.707	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	14	LYS	1	1.029	1.007	19.825	0.126	0.126	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.882	0.948	16.566	0.157	0.157	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.928	0.967	15.106	0.240	0.240	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.873	-0.928	15.406	-0.309	-0.309	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.026	-0.031	13.826	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.044	0.013	9.856	-0.042	-0.042	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.830	-0.882	10.064	-0.866	-0.866	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.888	0.945	11.630	0.271	0.271	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.033	-0.007	8.231	0.010	0.010	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.005	-0.034	6.360	-0.156	-0.156	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.010	-0.011	6.929	-0.192	-0.192	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.011	0.006	8.706	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.022	-0.003	3.565	-0.093	0.102	0.007	-0.044	-0.158	0.000
27	A	27	ALA	0	0.016	-0.006	4.682	-0.400	-0.245	-0.001	-0.009	-0.145	0.000
28	A	28	GLU	-1	-0.948	-0.971	5.939	-0.424	-0.424	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.064	-0.019	5.306	0.102	0.102	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.068	-0.049	2.814	-1.463	0.502	0.962	-0.731	-2.197	-0.008
31	A	31	GLY	0	0.002	0.026	4.950	0.078	0.119	-0.001	-0.003	-0.036	0.000
32	A	32	MET	0	-0.088	-0.044	2.820	-1.159	-1.542	3.373	-0.792	-2.198	-0.003
33	A	33	ASP	-1	-0.846	-0.921	5.685	-0.837	-0.837	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.869	0.900	4.989	0.024	0.118	-0.001	-0.001	-0.092	0.000
35	A	35	SER	0	-0.054	-0.029	6.055	0.201	0.201	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.028	0.015	2.844	-0.694	0.452	0.334	-0.622	-0.858	-0.001
37	A	37	ILE	0	-0.023	0.017	1.736	-3.568	-17.711	27.978	-7.636	-6.199	-0.051
38	A	38	THR	0	0.002	0.007	3.882	1.555	2.257	0.003	-0.197	-0.507	0.000
39	A	39	ILE	0	-0.015	-0.005	5.710	0.164	0.164	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.025	-0.015	8.073	0.131	0.131	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.000	0.001	11.046	0.055	0.055	0.000	0.000	0.000	0.000
42	A	42	HIS	0	0.000	0.005	14.022	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.840	-0.940	17.129	-0.159	-0.159	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.003	0.009	19.767	0.007	0.007	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.085	-0.047	22.777	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.073	0.048	26.383	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.827	-0.939	27.653	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.061	-0.035	25.196	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.003	0.001	22.858	0.007	0.007	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.016	0.023	25.206	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.004	-0.011	24.346	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.002	-0.001	26.691	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.020	-0.008	28.959	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.828	0.901	30.581	0.005	0.005	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.042	0.025	29.327	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.021	-0.010	25.000	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.013	-0.010	29.060	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.873	-0.914	31.347	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.952	0.974	31.804	0.015	0.015	0.000	0.000	0.000	0.000

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