FMO DATABASE

FMODB ID: G6371

Calculation Name: 3CAM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CAM

Chain ID: A

ChEMBL ID:

UniProt ID: Q9JZZ4

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	67
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-306655.693789
FMO2-HF: Nuclear repulsion	281414.641292
FMO2-HF: Total energy	-25241.052497
FMO2-MP2: Total energy	-25314.479639

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.
-5.492	-3.336	0.2	-0.934	-1.421	-0.002

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 : -0.066 / q_NPA : -0.050

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	THR	0	-0.069	-0.034	2.755	-2.667	-0.564	0.201	-0.929	-1.375	-0.002
4	A	4	GLY	0	0.100	0.047	5.084	0.383	0.436	-0.001	-0.005	-0.046	0.000
5	A	5	ILE	0	-0.047	-0.008	8.742	0.157	0.157	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.006	-0.008	11.747	-0.012	-0.012	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.934	0.995	13.888	0.178	0.178	0.000	0.000	0.000	0.000
8	A	8	TRP	0	-0.030	-0.033	17.043	0.034	0.034	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.021	0.003	16.068	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.033	-0.009	19.556	0.018	0.018	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.833	-0.938	21.511	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.071	-0.016	23.213	0.004	0.004	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.881	0.942	23.572	0.037	0.037	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.031	0.036	20.976	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.003	-0.010	17.911	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.024	0.004	17.079	0.013	0.013	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.048	-0.022	15.847	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.003	-0.008	9.441	0.025	0.025	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.023	0.022	13.182	0.030	0.030	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.035	-0.010	9.999	-0.080	-0.080	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.851	-0.937	8.027	-1.503	-1.503	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-1.031	-1.001	8.328	-0.507	-0.507	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.031	-0.017	11.245	0.108	0.108	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.026	0.010	12.698	-0.053	-0.053	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.991	-1.000	14.778	-0.123	-0.123	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.889	-0.962	13.987	-0.267	-0.267	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.015	-0.007	9.224	0.040	0.040	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.039	-0.007	13.634	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.027	0.005	12.485	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	30	HIS	0	0.044	0.032	14.063	0.020	0.020	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.059	0.004	14.427	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.084	-0.048	14.432	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.005	0.006	11.448	0.007	0.007	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.045	-0.013	10.073	-0.051	-0.051	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.036	0.026	6.423	0.096	0.096	0.000	0.000	0.000	0.000
36	A	36	MET	0	0.067	0.012	9.081	0.058	0.058	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.915	-0.987	8.632	0.103	0.103	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.061	-0.018	6.290	0.063	0.063	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.031	-0.016	7.129	0.240	0.240	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.881	0.960	10.152	-0.167	-0.167	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.014	-0.001	9.043	-0.041	-0.041	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.001	0.005	11.416	0.023	0.023	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.937	0.959	5.998	-1.629	-1.629	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.907	-0.952	11.609	0.125	0.125	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.027	0.014	12.706	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.024	-0.002	12.584	0.023	0.023	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.944	0.977	14.589	-0.041	-0.041	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.017	-0.015	17.075	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.048	-0.020	19.485	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.002	-0.015	22.062	0.010	0.010	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.839	-0.897	24.477	0.042	0.042	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.046	-0.036	26.791	0.007	0.007	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.026	-0.008	28.295	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.011	0.005	30.207	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.028	0.015	29.914	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.005	-0.012	29.232	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.913	0.954	26.289	-0.085	-0.085	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.056	0.049	29.537	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.945	0.979	29.681	-0.050	-0.050	0.000	0.000	0.000	0.000
60	A	60	GLN	0	0.013	-0.009	25.596	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.026	0.016	22.708	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.016	-0.018	23.621	0.008	0.008	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.010	-0.003	23.319	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.002	0.006	18.258	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.013	0.000	18.879	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.018	0.014	15.897	0.008	0.008	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.006	0.003	17.695	-0.021	-0.021	0.000	0.000	0.000	0.000

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