FMO DATABASE

FMODB ID: GN311

Calculation Name: 4AJ5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AJ5

Chain ID: A

ChEMBL ID:

UniProt ID: Q96BD8

Base Structure: X-ray

Registration Date: 2023-06-20

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	79
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-366376.821625
FMO2-HF: Nuclear repulsion	334273.310362
FMO2-HF: Total energy	-32103.511263
FMO2-MP2: Total energy	-32195.878239

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:3:SER)

Summations of interaction energy for fragment #1(A:3: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.
-4.71	0.0029999999999998	2.219	-2.949	-3.982	0.006

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.022

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	5	ASP	-1	-0.833	-0.927	3.520	-2.064	0.442	0.011	-1.381	-1.137	0.004
4	A	6	LEU	0	-0.006	0.002	6.323	0.704	0.704	0.000	0.000	0.000	0.000
5	A	7	GLU	-1	-0.853	-0.924	2.166	-0.002	0.240	1.391	-0.637	-0.996	-0.004
6	A	8	GLN	0	-0.052	-0.009	2.766	-0.594	1.295	0.818	-0.920	-1.786	0.006
7	A	9	LEU	0	-0.002	0.004	4.801	-0.725	-0.649	-0.001	-0.011	-0.063	0.000
8	A	10	CYS	0	-0.002	-0.015	7.032	-0.099	-0.099	0.000	0.000	0.000	0.000
9	A	11	SER	0	-0.015	-0.012	5.400	-0.159	-0.159	0.000	0.000	0.000	0.000
10	A	12	HIS	0	-0.016	-0.012	8.035	-0.429	-0.429	0.000	0.000	0.000	0.000
11	A	13	VAL	0	-0.013	-0.013	10.243	-0.179	-0.179	0.000	0.000	0.000	0.000
12	A	14	ASN	0	-0.020	-0.021	10.219	-0.192	-0.192	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.737	-0.843	11.951	0.468	0.468	0.000	0.000	0.000	0.000
14	A	16	LYS	1	0.897	0.962	13.582	-0.457	-0.457	0.000	0.000	0.000	0.000
15	A	17	ILE	0	0.013	0.000	15.614	-0.063	-0.063	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.020	0.013	16.360	-0.044	-0.044	0.000	0.000	0.000	0.000
17	A	19	ASN	0	-0.018	-0.026	16.473	-0.071	-0.071	0.000	0.000	0.000	0.000
18	A	20	ILE	0	0.010	0.029	19.417	-0.038	-0.038	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.961	0.983	19.023	-0.315	-0.315	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.813	0.904	16.360	-0.478	-0.478	0.000	0.000	0.000	0.000
21	A	23	THR	0	0.007	-0.018	23.025	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	24	LEU	0	-0.018	0.000	25.269	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	25	SER	0	-0.005	-0.016	25.632	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	26	LEU	0	0.012	0.017	27.346	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.913	0.948	29.224	-0.135	-0.135	0.000	0.000	0.000	0.000
26	A	28	ASN	0	0.016	0.000	30.500	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	29	CYS	0	0.023	0.015	31.228	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	30	GLY	0	0.037	0.033	33.432	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	31	GLN	0	-0.058	-0.029	35.237	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.773	-0.859	36.345	0.086	0.086	0.000	0.000	0.000	0.000
31	A	33	PRO	0	0.028	0.015	38.117	0.002	0.002	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.046	-0.042	39.025	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	35	LEU	0	0.007	-0.012	33.534	0.001	0.001	0.000	0.000	0.000	0.000
34	A	36	LYS	1	0.860	0.939	37.424	-0.091	-0.091	0.000	0.000	0.000	0.000
35	A	37	THR	0	-0.018	-0.021	39.077	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.020	-0.004	38.116	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	39	LEU	0	-0.006	-0.003	34.618	0.001	0.001	0.000	0.000	0.000	0.000
38	A	40	ASN	0	-0.050	-0.046	38.326	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.995	1.003	41.576	-0.078	-0.078	0.000	0.000	0.000	0.000
40	A	42	ILE	0	0.009	0.014	36.958	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	43	GLY	0	0.002	0.006	40.661	0.000	0.000	0.000	0.000	0.000	0.000
42	A	44	ASP	-1	-0.898	-0.961	41.310	0.073	0.073	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.983	-1.000	42.968	0.076	0.076	0.000	0.000	0.000	0.000
44	A	46	ILE	0	-0.032	-0.023	39.212	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	47	ILE	0	-0.004	0.005	42.707	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	48	VAL	0	-0.002	-0.004	45.646	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	49	ILE	0	-0.001	0.004	42.970	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	50	ASN	0	-0.008	0.000	44.276	0.001	0.001	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.831	-0.905	45.998	0.057	0.057	0.000	0.000	0.000	0.000
50	A	52	LEU	0	-0.026	-0.007	48.702	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.010	0.001	43.787	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	54	ASN	0	-0.009	-0.018	48.470	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.774	0.878	50.807	-0.058	-0.058	0.000	0.000	0.000	0.000
54	A	56	LEU	0	0.006	0.009	48.657	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.940	-0.967	48.976	0.061	0.061	0.000	0.000	0.000	0.000
56	A	58	LEU	0	0.008	0.001	52.133	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.925	-0.963	55.584	0.043	0.043	0.000	0.000	0.000	0.000
58	A	60	ILE	0	-0.033	-0.018	51.883	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	61	GLN	0	0.001	-0.007	55.196	0.000	0.000	0.000	0.000	0.000	0.000
60	A	62	TYR	0	-0.037	-0.019	56.969	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	63	GLN	0	0.000	-0.003	56.338	0.000	0.000	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.896	-0.921	56.912	0.043	0.043	0.000	0.000	0.000	0.000
63	A	65	GLN	0	-0.045	-0.029	59.014	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	66	THR	0	-0.002	-0.007	62.220	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	67	ASN	0	-0.018	-0.010	59.251	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	68	ASN	0	-0.093	-0.052	60.255	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	69	SER	0	0.052	0.000	63.936	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.067	-0.025	64.562	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.812	0.883	63.479	-0.033	-0.033	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.872	-0.912	66.777	0.030	0.030	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.034	-0.022	69.804	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	74	CYS	0	-0.074	-0.034	68.462	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.788	-0.881	68.294	0.030	0.030	0.000	0.000	0.000	0.000
74	A	76	SER	0	-0.047	-0.032	71.687	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	77	LEU	0	-0.069	-0.024	73.795	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.887	-0.925	71.492	0.026	0.026	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-0.954	-0.962	74.754	0.023	0.023	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.981	-0.973	76.659	0.021	0.021	0.000	0.000	0.000	0.000
79	A	81	TYR	0	-0.222	-0.136	75.365	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)