FMO DATABASE

FMODB ID: N9Y6Q

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	OptAll
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	-306892.218641
FMO2-HF: Nuclear repulsion	281650.621314
FMO2-HF: Total energy	-25241.597327
FMO2-MP2: Total energy	-25315.020903

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.
-6.135	-3.539	0.446	-1.265	-1.776	-0.006

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 : -0.081 / q_NPA : -0.057

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	-0.104	-0.073	2.667	-3.692	-1.151	0.447	-1.258	-1.730	-0.006
4	A	4	GLY	0	0.085	0.031	4.835	0.452	0.507	-0.001	-0.007	-0.046	0.000
5	A	5	ILE	0	-0.063	-0.018	8.537	0.203	0.203	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.023	-0.019	11.630	-0.013	-0.013	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.809	0.907	13.774	0.211	0.211	0.000	0.000	0.000	0.000
8	A	8	TRP	0	-0.019	-0.017	16.779	0.029	0.029	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.019	-0.003	16.022	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.046	-0.027	19.387	0.008	0.008	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.822	-0.924	21.271	0.014	0.014	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.035	-0.012	22.917	0.002	0.002	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.863	0.940	23.032	0.020	0.020	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.009	0.023	20.509	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.024	-0.003	17.732	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.016	0.006	16.905	0.012	0.012	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.042	-0.006	15.181	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.002	-0.004	9.362	0.036	0.036	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.001	-0.005	12.639	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.010	0.012	9.377	-0.054	-0.054	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.877	-0.942	6.982	-1.925	-1.925	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.971	-0.970	7.749	-0.635	-0.635	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.031	-0.007	10.931	0.166	0.166	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.008	-0.005	12.256	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.954	-0.981	14.408	-0.156	-0.156	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.814	-0.883	13.861	-0.268	-0.268	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.027	0.015	8.758	0.047	0.047	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.033	-0.016	13.148	0.012	0.012	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.025	0.004	12.158	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	30	HIS	0	0.052	0.044	13.793	0.025	0.025	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.036	-0.003	14.247	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.057	-0.044	14.324	0.013	0.013	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.004	0.006	10.648	0.003	0.003	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.034	-0.012	9.498	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.037	0.017	5.965	0.064	0.064	0.000	0.000	0.000	0.000
36	A	36	MET	0	0.047	0.009	8.642	0.115	0.115	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.801	-0.884	8.268	0.209	0.209	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.014	0.006	5.997	0.054	0.054	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.032	-0.030	6.685	0.280	0.280	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.777	0.884	10.177	-0.244	-0.244	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.001	0.002	9.570	-0.053	-0.053	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.015	0.014	10.779	0.110	0.110	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.854	0.925	6.784	-1.093	-1.093	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.893	-0.952	11.568	0.063	0.063	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.009	0.006	12.696	0.018	0.018	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.016	-0.001	12.337	0.044	0.044	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.932	0.959	14.306	-0.062	-0.062	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.030	-0.017	16.609	0.015	0.015	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.037	-0.021	19.045	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.023	-0.022	21.597	0.013	0.013	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.806	-0.871	24.085	0.054	0.054	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.052	-0.050	26.583	0.007	0.007	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.006	0.005	28.566	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.003	-0.005	30.746	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.033	0.026	30.651	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.013	-0.008	29.774	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.884	0.942	26.675	-0.071	-0.071	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.046	0.046	29.839	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.964	0.979	29.954	-0.047	-0.047	0.000	0.000	0.000	0.000
60	A	60	GLN	0	0.004	-0.007	26.132	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.030	0.021	23.092	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.020	-0.020	24.127	0.005	0.005	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.030	-0.028	23.319	0.006	0.006	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.013	0.006	18.502	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.003	0.003	18.501	0.008	0.008	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.044	0.018	16.057	0.010	0.010	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.015	0.029	17.699	-0.029	-0.029	0.000	0.000	0.000	0.000

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