FMO DATABASE

FMODB ID: YY532

Calculation Name: 4AJ5-K-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AJ5

Chain ID: K

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	113
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-615311.108104
FMO2-HF: Nuclear repulsion	568699.962795
FMO2-HF: Total energy	-46611.145309
FMO2-MP2: Total energy	-46745.13355

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(K:1:MET)

Summations of interaction energy for fragment #1(K: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.
-0.231	2.267	0.174	-0.869	-1.803	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.031

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

Sort

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	K	3	ALA	0	0.067	0.028	3.675	-1.486	-0.174	-0.005	-0.522	-0.786	0.000
4	K	4	GLU	-1	-0.856	-0.908	2.948	-1.533	-0.683	0.177	-0.273	-0.754	-0.001
5	K	5	VAL	0	-0.013	-0.011	3.698	1.012	1.348	0.002	-0.074	-0.263	0.000
6	K	6	ASP	-1	-0.853	-0.918	6.261	-0.398	-0.398	0.000	0.000	0.000	0.000
7	K	7	LYS	1	0.766	0.866	7.703	1.687	1.687	0.000	0.000	0.000	0.000
8	K	8	LEU	0	-0.008	-0.008	8.356	0.256	0.256	0.000	0.000	0.000	0.000
9	K	9	GLU	-1	-0.881	-0.937	10.111	-0.058	-0.058	0.000	0.000	0.000	0.000
10	K	10	LEU	0	0.011	0.015	12.168	0.094	0.094	0.000	0.000	0.000	0.000
11	K	11	MET	0	-0.064	-0.038	12.244	0.058	0.058	0.000	0.000	0.000	0.000
12	K	12	PHE	0	-0.017	-0.007	12.110	0.075	0.075	0.000	0.000	0.000	0.000
13	K	13	GLN	0	-0.006	-0.009	15.550	0.032	0.032	0.000	0.000	0.000	0.000
14	K	14	LYS	1	0.775	0.883	17.646	0.244	0.244	0.000	0.000	0.000	0.000
15	K	15	ALA	0	0.030	0.014	18.796	0.028	0.028	0.000	0.000	0.000	0.000
16	K	16	GLU	-1	-0.945	-0.969	20.235	-0.081	-0.081	0.000	0.000	0.000	0.000
17	K	17	SER	0	-0.024	-0.029	22.105	0.012	0.012	0.000	0.000	0.000	0.000
18	K	18	ASP	-1	-0.832	-0.899	22.580	-0.177	-0.177	0.000	0.000	0.000	0.000
19	K	19	LEU	0	-0.044	-0.026	23.403	0.014	0.014	0.000	0.000	0.000	0.000
20	K	20	ASP	-1	-0.848	-0.919	26.319	-0.062	-0.062	0.000	0.000	0.000	0.000
21	K	21	TYR	0	-0.071	-0.032	27.932	0.009	0.009	0.000	0.000	0.000	0.000
22	K	22	ILE	0	-0.029	-0.019	28.026	0.007	0.007	0.000	0.000	0.000	0.000
23	K	23	GLN	0	-0.023	-0.018	30.675	0.006	0.006	0.000	0.000	0.000	0.000
24	K	24	TYR	0	-0.013	-0.010	32.229	0.007	0.007	0.000	0.000	0.000	0.000
25	K	25	ARG	1	0.823	0.879	33.818	0.077	0.077	0.000	0.000	0.000	0.000
26	K	26	LEU	0	0.018	0.016	34.091	0.005	0.005	0.000	0.000	0.000	0.000
27	K	27	GLU	-1	-0.838	-0.905	35.609	-0.033	-0.033	0.000	0.000	0.000	0.000
28	K	28	TYR	0	-0.052	-0.020	38.205	0.004	0.004	0.000	0.000	0.000	0.000
29	K	29	GLU	-1	-0.824	-0.898	38.099	-0.059	-0.059	0.000	0.000	0.000	0.000
30	K	30	ILE	0	-0.022	-0.001	41.185	0.003	0.003	0.000	0.000	0.000	0.000
31	K	31	LYS	1	0.841	0.904	38.894	0.039	0.039	0.000	0.000	0.000	0.000
32	K	32	THR	0	-0.024	-0.006	43.966	0.001	0.001	0.000	0.000	0.000	0.000
33	K	33	ASN	0	-0.118	-0.051	45.159	0.002	0.002	0.000	0.000	0.000	0.000
34	K	34	HIS	0	0.020	0.032	48.141	0.000	0.000	0.000	0.000	0.000	0.000
35	K	35	PRO	0	-0.014	0.002	46.054	0.001	0.001	0.000	0.000	0.000	0.000
36	K	36	ASP	-1	-0.694	-0.860	46.557	-0.014	-0.014	0.000	0.000	0.000	0.000
37	K	37	SER	0	-0.084	-0.064	48.558	0.001	0.001	0.000	0.000	0.000	0.000
38	K	38	ALA	0	-0.043	-0.005	51.170	0.001	0.001	0.000	0.000	0.000	0.000
39	K	39	SER	0	0.003	-0.015	51.825	-0.001	-0.001	0.000	0.000	0.000	0.000
40	K	40	GLU	-1	-0.919	-0.941	52.522	-0.017	-0.017	0.000	0.000	0.000	0.000
41	K	41	LYS	1	0.812	0.912	47.692	0.012	0.012	0.000	0.000	0.000	0.000
42	K	42	ASN	0	-0.065	-0.050	49.422	0.002	0.002	0.000	0.000	0.000	0.000
43	K	43	PRO	0	0.085	0.022	46.166	-0.001	-0.001	0.000	0.000	0.000	0.000
44	K	44	VAL	0	0.002	0.010	45.008	0.002	0.002	0.000	0.000	0.000	0.000
45	K	45	THR	0	0.028	0.002	47.693	0.002	0.002	0.000	0.000	0.000	0.000
46	K	46	LEU	0	0.047	0.040	51.023	0.001	0.001	0.000	0.000	0.000	0.000
47	K	47	LEU	0	0.029	0.020	46.796	0.001	0.001	0.000	0.000	0.000	0.000
48	K	48	LYS	1	0.866	0.943	50.644	0.000	0.000	0.000	0.000	0.000	0.000
49	K	49	GLU	-1	-0.814	-0.911	53.342	-0.007	-0.007	0.000	0.000	0.000	0.000
50	K	50	LEU	0	0.009	-0.003	53.190	0.001	0.001	0.000	0.000	0.000	0.000
51	K	51	SER	0	-0.027	-0.034	53.156	0.001	0.001	0.000	0.000	0.000	0.000
52	K	52	VAL	0	-0.004	0.007	55.645	0.001	0.001	0.000	0.000	0.000	0.000
53	K	53	ILE	0	0.012	0.008	58.619	0.001	0.001	0.000	0.000	0.000	0.000
54	K	54	LYS	1	0.930	0.976	57.418	0.000	0.000	0.000	0.000	0.000	0.000
55	K	55	SER	0	0.059	0.018	59.078	0.001	0.001	0.000	0.000	0.000	0.000
56	K	56	ARG	1	0.923	0.971	60.782	0.002	0.002	0.000	0.000	0.000	0.000
57	K	57	TYR	0	0.021	0.013	62.784	0.000	0.000	0.000	0.000	0.000	0.000
58	K	58	GLN	0	0.035	0.018	61.087	-0.001	-0.001	0.000	0.000	0.000	0.000
59	K	59	THR	0	-0.003	-0.011	64.265	0.001	0.001	0.000	0.000	0.000	0.000
60	K	60	LEU	0	-0.019	-0.019	66.511	0.000	0.000	0.000	0.000	0.000	0.000
61	K	61	TYR	0	0.030	0.025	67.296	0.000	0.000	0.000	0.000	0.000	0.000
62	K	62	ALA	0	-0.003	-0.007	67.442	0.000	0.000	0.000	0.000	0.000	0.000
63	K	63	ARG	1	0.956	0.973	69.459	-0.002	-0.002	0.000	0.000	0.000	0.000
64	K	64	PHE	0	-0.005	0.004	72.261	0.000	0.000	0.000	0.000	0.000	0.000
65	K	65	LYS	1	0.912	0.957	70.811	-0.002	-0.002	0.000	0.000	0.000	0.000
66	K	66	PRO	0	0.046	0.031	73.665	0.000	0.000	0.000	0.000	0.000	0.000
67	K	67	VAL	0	0.083	0.039	76.614	0.000	0.000	0.000	0.000	0.000	0.000
68	K	68	ALA	0	-0.012	-0.004	77.001	0.000	0.000	0.000	0.000	0.000	0.000
69	K	69	VAL	0	-0.054	-0.030	78.128	0.000	0.000	0.000	0.000	0.000	0.000
70	K	70	GLU	-1	-0.880	-0.936	80.308	0.003	0.003	0.000	0.000	0.000	0.000
71	K	71	GLN	0	-0.005	-0.004	82.329	0.000	0.000	0.000	0.000	0.000	0.000
72	K	72	LYS	1	0.890	0.942	79.401	-0.001	-0.001	0.000	0.000	0.000	0.000
73	K	73	GLU	-1	-0.791	-0.869	84.504	0.003	0.003	0.000	0.000	0.000	0.000
74	K	74	SER	0	0.029	0.000	86.373	0.000	0.000	0.000	0.000	0.000	0.000
75	K	75	LYS	1	0.944	0.967	87.728	0.000	0.000	0.000	0.000	0.000	0.000
76	K	76	SER	0	0.043	0.027	88.823	0.000	0.000	0.000	0.000	0.000	0.000
77	K	77	ARG	1	0.817	0.893	87.333	-0.003	-0.003	0.000	0.000	0.000	0.000
78	K	78	ILE	0	0.003	0.013	91.718	0.000	0.000	0.000	0.000	0.000	0.000
79	K	79	CYS	0	-0.024	-0.004	93.324	0.000	0.000	0.000	0.000	0.000	0.000
80	K	80	ALA	0	0.058	0.022	94.660	0.000	0.000	0.000	0.000	0.000	0.000
81	K	81	THR	0	-0.016	-0.018	96.451	0.000	0.000	0.000	0.000	0.000	0.000
82	K	82	VAL	0	0.020	0.023	97.931	0.000	0.000	0.000	0.000	0.000	0.000
83	K	83	LYS	1	0.918	0.949	98.082	0.000	0.000	0.000	0.000	0.000	0.000
84	K	84	LYS	1	0.939	0.964	100.589	-0.002	-0.002	0.000	0.000	0.000	0.000
85	K	85	THR	0	-0.023	-0.029	102.479	0.000	0.000	0.000	0.000	0.000	0.000
86	K	86	MET	0	0.027	0.013	103.039	0.000	0.000	0.000	0.000	0.000	0.000
87	K	87	ASN	0	-0.023	-0.013	103.462	0.000	0.000	0.000	0.000	0.000	0.000
88	K	88	MET	0	-0.021	-0.007	105.267	0.000	0.000	0.000	0.000	0.000	0.000
89	K	89	ILE	0	0.050	0.029	107.917	0.000	0.000	0.000	0.000	0.000	0.000
90	K	90	GLN	0	0.003	0.007	109.059	0.000	0.000	0.000	0.000	0.000	0.000
91	K	91	LYS	1	0.911	0.954	107.413	-0.001	-0.001	0.000	0.000	0.000	0.000
92	K	92	LEU	0	0.058	0.033	112.664	0.000	0.000	0.000	0.000	0.000	0.000
93	K	93	GLN	0	0.020	0.017	113.498	0.000	0.000	0.000	0.000	0.000	0.000
94	K	94	LYS	1	0.848	0.928	113.567	0.000	0.000	0.000	0.000	0.000	0.000
95	K	95	GLN	0	-0.058	-0.019	117.094	0.000	0.000	0.000	0.000	0.000	0.000
96	K	96	THR	0	-0.027	-0.027	119.201	0.000	0.000	0.000	0.000	0.000	0.000
97	K	97	ASP	-1	-0.916	-0.942	119.652	0.000	0.000	0.000	0.000	0.000	0.000
98	K	98	LEU	0	-0.041	-0.024	118.587	0.000	0.000	0.000	0.000	0.000	0.000
99	K	99	GLU	-1	-0.945	-0.988	116.462	-0.001	-0.001	0.000	0.000	0.000	0.000
100	K	100	LEU	0	0.008	0.003	112.294	0.000	0.000	0.000	0.000	0.000	0.000
101	K	101	SER	0	-0.027	0.009	112.714	0.000	0.000	0.000	0.000	0.000	0.000
102	K	102	PRO	0	-0.006	0.007	107.187	0.000	0.000	0.000	0.000	0.000	0.000
103	K	103	LEU	0	0.032	0.013	106.595	0.000	0.000	0.000	0.000	0.000	0.000
104	K	104	THR	0	0.053	0.013	105.000	0.000	0.000	0.000	0.000	0.000	0.000
105	K	105	LYS	1	0.802	0.891	101.822	0.001	0.001	0.000	0.000	0.000	0.000
106	K	106	GLU	-1	-0.749	-0.871	101.665	-0.001	-0.001	0.000	0.000	0.000	0.000
107	K	107	GLU	-1	-0.891	-0.938	102.775	-0.001	-0.001	0.000	0.000	0.000	0.000
108	K	108	LYS	1	0.883	0.936	98.861	0.002	0.002	0.000	0.000	0.000	0.000
109	K	109	THR	0	-0.001	-0.009	97.840	0.000	0.000	0.000	0.000	0.000	0.000
110	K	110	ALA	0	-0.044	-0.026	98.566	0.000	0.000	0.000	0.000	0.000	0.000
111	K	111	ALA	0	-0.020	-0.004	98.934	0.000	0.000	0.000	0.000	0.000	0.000
112	K	112	GLU	-1	-0.959	-0.978	94.631	-0.001	-0.001	0.000	0.000	0.000	0.000
113	K	113	GLN	0	-0.052	-0.010	94.120	0.000	0.000	0.000	0.000	0.000	0.000

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