FMO DATABASE

FMODB ID: 52R2Z

Calculation Name: 5COS-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5COS

Chain ID: C

ChEMBL ID:

UniProt ID: A0A084

Base Structure: X-ray

Registration Date: 2023-06-22

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	58
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-316507.797426
FMO2-HF: Nuclear repulsion	292333.278699
FMO2-HF: Total energy	-24174.518727
FMO2-MP2: Total energy	-24243.102854

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:8:SER)

Summations of interaction energy for fragment #1(C:8:SER)

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.
-0.387	1.422	-0.029	-0.717	-1.063	0.003

Interaction energy analysis for fragmet #1(C:8:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.019

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	C	10	PRO	0	0.040	0.017	3.774	-0.269	1.434	-0.028	-0.704	-0.971	0.003
4	C	11	GLY	0	0.056	0.021	6.423	0.550	0.550	0.000	0.000	0.000	0.000
5	C	12	GLU	-1	-0.859	-0.919	8.704	-0.543	-0.543	0.000	0.000	0.000	0.000
6	C	13	VAL	0	-0.067	-0.033	8.288	0.186	0.186	0.000	0.000	0.000	0.000
7	C	14	ALA	0	-0.001	-0.004	7.157	0.276	0.276	0.000	0.000	0.000	0.000
8	C	15	GLU	-1	-0.868	-0.929	9.163	-0.103	-0.103	0.000	0.000	0.000	0.000
9	C	16	GLN	0	0.021	0.013	12.682	0.040	0.040	0.000	0.000	0.000	0.000
10	C	17	ALA	0	-0.019	-0.022	10.439	0.058	0.058	0.000	0.000	0.000	0.000
11	C	18	MET	0	-0.035	-0.015	12.413	0.101	0.101	0.000	0.000	0.000	0.000
12	C	19	HIS	0	0.021	0.021	13.901	0.007	0.007	0.000	0.000	0.000	0.000
13	C	20	TRP	0	0.033	-0.008	16.009	0.021	0.021	0.000	0.000	0.000	0.000
14	C	21	HIS	0	-0.067	-0.048	14.453	0.003	0.003	0.000	0.000	0.000	0.000
15	C	22	LEU	0	-0.025	-0.032	16.647	0.005	0.005	0.000	0.000	0.000	0.000
16	C	23	GLU	-1	-0.876	-0.922	19.154	0.031	0.031	0.000	0.000	0.000	0.000
17	C	24	LEU	0	-0.099	-0.069	19.615	-0.008	-0.008	0.000	0.000	0.000	0.000
18	C	25	GLN	0	-0.098	-0.042	19.396	0.043	0.043	0.000	0.000	0.000	0.000
19	C	26	GLU	-1	-0.876	-0.916	22.237	0.085	0.085	0.000	0.000	0.000	0.000
20	C	27	PRO	0	-0.060	-0.030	25.556	0.001	0.001	0.000	0.000	0.000	0.000
21	C	28	ALA	0	-0.027	-0.013	28.678	-0.004	-0.004	0.000	0.000	0.000	0.000
22	C	29	VAL	0	0.039	0.031	24.760	-0.004	-0.004	0.000	0.000	0.000	0.000
23	C	30	SER	0	0.023	0.023	27.878	-0.005	-0.005	0.000	0.000	0.000	0.000
24	C	31	ALA	0	0.062	0.013	27.879	0.001	0.001	0.000	0.000	0.000	0.000
25	C	32	ALA	0	0.001	-0.002	28.165	-0.005	-0.005	0.000	0.000	0.000	0.000
26	C	33	THR	0	0.056	0.020	23.528	-0.013	-0.013	0.000	0.000	0.000	0.000
27	C	34	LEU	0	-0.009	0.002	23.669	-0.005	-0.005	0.000	0.000	0.000	0.000
28	C	35	ALA	0	-0.004	-0.006	23.349	-0.006	-0.006	0.000	0.000	0.000	0.000
29	C	36	ALA	0	0.010	0.007	23.321	-0.016	-0.016	0.000	0.000	0.000	0.000
30	C	37	CYS	0	-0.023	0.003	18.971	-0.020	-0.020	0.000	0.000	0.000	0.000
31	C	38	MET	0	-0.031	-0.025	18.760	-0.012	-0.012	0.000	0.000	0.000	0.000
32	C	39	SER	0	0.008	0.019	19.868	-0.027	-0.027	0.000	0.000	0.000	0.000
33	C	40	TRP	0	0.007	-0.023	11.513	-0.020	-0.020	0.000	0.000	0.000	0.000
34	C	41	ARG	1	0.813	0.862	15.025	-0.122	-0.122	0.000	0.000	0.000	0.000
35	C	42	GLN	0	-0.029	-0.023	15.320	-0.040	-0.040	0.000	0.000	0.000	0.000
36	C	43	ALA	0	-0.022	0.016	16.954	-0.021	-0.021	0.000	0.000	0.000	0.000
37	C	44	HIS	0	0.035	0.008	10.217	-0.076	-0.076	0.000	0.000	0.000	0.000
38	C	45	PRO	0	0.059	0.032	11.134	0.019	0.019	0.000	0.000	0.000	0.000
39	C	46	LEU	0	-0.005	-0.006	4.956	0.005	0.005	0.000	0.000	0.000	0.000
40	C	47	HIS	1	0.863	0.950	8.786	0.598	0.598	0.000	0.000	0.000	0.000
41	C	48	GLU	-1	-0.698	-0.804	11.135	0.201	0.201	0.000	0.000	0.000	0.000
42	C	49	HIS	0	-0.003	-0.004	4.078	0.304	0.410	-0.001	-0.013	-0.092	0.000
43	C	50	ALA	0	0.012	-0.003	6.916	0.440	0.440	0.000	0.000	0.000	0.000
44	C	51	TRP	0	0.028	0.021	7.893	0.400	0.400	0.000	0.000	0.000	0.000
45	C	52	GLN	0	-0.016	-0.018	10.208	0.180	0.180	0.000	0.000	0.000	0.000
46	C	53	ARG	1	0.908	0.952	5.314	-1.308	-1.308	0.000	0.000	0.000	0.000
47	C	54	THR	0	0.009	-0.012	8.366	0.229	0.229	0.000	0.000	0.000	0.000
48	C	55	GLN	0	0.036	0.034	10.114	-0.063	-0.063	0.000	0.000	0.000	0.000
49	C	56	VAL	0	-0.020	-0.004	10.655	-0.034	-0.034	0.000	0.000	0.000	0.000
50	C	57	PHE	0	-0.012	-0.029	7.201	-0.052	-0.052	0.000	0.000	0.000	0.000
51	C	58	ALA	0	0.029	0.038	11.865	-0.094	-0.094	0.000	0.000	0.000	0.000
52	C	59	GLN	0	-0.109	-0.058	14.570	-0.066	-0.066	0.000	0.000	0.000	0.000
53	C	60	ARG	1	0.960	0.973	11.307	-0.819	-0.819	0.000	0.000	0.000	0.000
54	C	61	LEU	0	0.004	0.005	14.574	-0.058	-0.058	0.000	0.000	0.000	0.000
55	C	62	ARG	1	0.903	0.942	16.645	-0.387	-0.387	0.000	0.000	0.000	0.000
56	C	63	GLU	-1	-0.894	-0.936	19.481	0.334	0.334	0.000	0.000	0.000	0.000
57	C	64	MET	0	-0.060	-0.018	17.319	0.007	0.007	0.000	0.000	0.000	0.000
58	C	65	ARG	1	0.913	0.976	19.550	-0.312	-0.312	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:8:SER)