FMO DATABASE

FMODB ID: G5V71

Calculation Name: 3C4S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3C4S

Chain ID: A

ChEMBL ID:

UniProt ID: P74795

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	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	57
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-306924.897969
FMO2-HF: Nuclear repulsion	284535.445489
FMO2-HF: Total energy	-22389.45248
FMO2-MP2: Total energy	-22455.678476

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:MET)

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

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.
-1.505	0.988	0.493	-0.861	-2.126	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.012

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	PHE	0	-0.011	-0.005	3.799	-0.952	0.684	-0.008	-0.585	-1.044	0.002
4	A	4	PRO	0	0.008	-0.013	6.012	0.293	0.293	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.016	0.009	9.803	-0.038	-0.038	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.046	-0.006	6.296	0.100	0.100	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.034	0.012	8.378	0.135	0.135	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.038	-0.023	6.242	-0.098	-0.098	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.794	0.881	8.121	0.225	0.225	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.023	-0.002	9.382	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.001	-0.011	9.158	0.017	0.017	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.014	-0.019	12.194	0.018	0.018	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.014	-0.009	15.232	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.907	-0.937	18.340	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	ASH	0	-0.112	-0.076	16.328	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.003	-0.009	19.291	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.007	-0.015	17.336	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.029	0.038	14.853	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.908	0.936	14.047	0.052	0.052	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.012	0.018	15.085	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.818	-0.911	11.936	-0.153	-0.153	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.016	0.004	12.334	0.029	0.029	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.001	0.011	11.786	-0.061	-0.061	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.020	-0.002	7.767	0.079	0.079	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.010	-0.015	11.161	-0.027	-0.027	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.942	0.959	11.336	0.244	0.244	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.005	0.001	5.865	0.062	0.062	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.009	-0.006	9.207	-0.050	-0.050	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.813	-0.896	10.924	-0.107	-0.107	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.010	0.014	8.621	0.040	0.040	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.803	0.891	9.663	0.199	0.199	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.035	0.012	8.448	-0.079	-0.079	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.039	0.002	10.553	0.047	0.047	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.000	-0.014	11.343	-0.068	-0.068	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.025	0.013	14.068	0.034	0.034	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.044	-0.023	14.223	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.868	-0.949	18.184	-0.157	-0.157	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.036	-0.026	20.752	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.018	0.021	23.531	0.007	0.007	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.015	-0.017	26.256	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	41	TRP	0	-0.052	-0.012	21.014	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.869	-0.941	22.097	-0.128	-0.128	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.936	0.967	21.083	0.101	0.101	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.013	0.015	17.041	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.048	-0.030	17.410	0.019	0.019	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.025	-0.006	14.181	-0.032	-0.032	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.009	0.007	12.582	0.014	0.014	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.953	0.960	12.033	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.045	0.001	5.199	-0.067	-0.067	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.009	0.001	8.056	0.019	0.019	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.834	-0.874	9.609	-0.053	-0.053	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.031	-0.010	8.005	-0.068	-0.068	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.848	-0.901	4.734	-0.267	-0.167	-0.001	-0.006	-0.093	0.000
54	A	54	ALA	0	-0.005	-0.013	2.520	-0.611	0.010	0.503	-0.262	-0.861	-0.001
55	A	55	VAL	0	-0.017	-0.002	4.256	0.062	0.198	-0.001	-0.008	-0.128	0.000
56	A	56	LYS	1	0.934	0.959	7.288	-0.196	-0.196	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.048	0.036	10.059	0.006	0.006	0.000	0.000	0.000	0.000

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