FMO DATABASE

FMODB ID: 538JZ

Calculation Name: 1J27-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J27

Chain ID: A

ChEMBL ID:

UniProt ID: Q84BR1

Base Structure: X-ray

Registration Date: 2023-06-19

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	98
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-701420.29362
FMO2-HF: Nuclear repulsion	663448.486661
FMO2-HF: Total energy	-37971.806959
FMO2-MP2: Total energy	-38084.445537

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.
-17.77	-12.524	6.384	-4.701	-6.929	-0.034

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 : 0.008

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	A	3	ALA	0	-0.001	0.020	3.849	-0.185	2.397	-0.022	-1.345	-1.215	0.003
4	A	4	TYR	0	0.005	-0.012	5.651	-0.491	-0.491	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.003	-0.005	10.006	0.183	0.183	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.037	0.032	13.462	0.021	0.021	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.045	-0.024	16.553	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	8	TYR	0	0.001	-0.029	19.750	0.014	0.014	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.009	-0.015	23.234	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.028	0.016	26.369	0.009	0.009	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.795	0.893	29.914	0.121	0.121	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.005	0.001	32.768	0.009	0.009	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.824	-0.902	35.714	-0.107	-0.107	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.023	-0.028	39.171	0.007	0.007	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.038	0.013	41.887	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.024	0.006	43.461	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.864	0.913	45.390	0.071	0.071	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.009	0.007	46.298	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.054	0.017	40.709	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.913	0.956	41.373	0.081	0.081	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.764	-0.868	42.161	-0.073	-0.073	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.828	0.913	37.908	0.128	0.128	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.837	0.899	35.003	0.118	0.118	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.002	-0.012	37.735	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.009	0.012	39.513	0.004	0.004	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.027	0.013	33.698	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LYN	0	0.040	0.049	32.743	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.014	-0.005	33.001	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.008	0.012	33.647	0.007	0.007	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.051	0.021	28.703	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.850	-0.910	28.668	-0.134	-0.134	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.903	0.959	29.561	0.067	0.067	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.011	0.009	26.004	0.010	0.010	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.831	0.885	24.734	0.154	0.154	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.036	-0.005	25.088	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.844	0.931	26.238	0.033	0.033	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.020	0.011	22.241	0.021	0.021	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.012	0.024	17.960	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.028	-0.016	18.627	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.017	0.003	19.844	0.029	0.029	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.026	-0.006	21.506	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.025	-0.012	24.903	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.799	0.855	27.224	0.152	0.152	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.034	-0.006	26.427	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	45	TYR	0	0.051	0.012	28.940	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.054	0.022	33.679	0.007	0.007	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.067	-0.036	32.969	0.010	0.010	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.890	-0.946	37.343	-0.134	-0.134	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.017	0.028	40.445	0.009	0.009	0.000	0.000	0.000	0.000
50	A	50	TRP	0	0.005	-0.020	41.345	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.047	0.019	42.019	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	TYR	0	0.024	0.022	38.345	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.764	-0.845	34.106	-0.143	-0.143	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.016	0.024	30.159	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.009	-0.002	29.549	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.055	0.016	25.701	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.054	-0.022	21.745	0.013	0.013	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.037	-0.019	17.619	-0.036	-0.036	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.014	0.009	15.869	0.045	0.045	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.009	0.010	9.078	-0.089	-0.089	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.021	0.001	10.595	0.157	0.157	0.000	0.000	0.000	0.000
62	A	62	ASN	0	0.011	0.000	5.903	-0.614	-0.614	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.791	-0.895	6.996	0.412	0.412	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.006	0.002	8.846	-0.087	-0.087	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.029	0.018	11.718	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	66	TRP	0	0.013	0.003	13.195	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.019	0.011	12.176	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.787	-0.886	15.106	-0.196	-0.196	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.964	-0.975	17.556	0.062	0.062	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.030	-0.033	17.689	0.009	0.009	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.065	-0.011	18.326	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.812	0.879	20.894	0.157	0.157	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.044	-0.021	23.076	0.009	0.009	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.002	0.001	23.328	0.004	0.004	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.002	-0.007	25.038	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.929	0.979	25.046	0.033	0.033	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.035	0.020	28.394	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.026	-0.019	28.830	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.018	-0.015	30.869	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.937	-0.984	31.454	-0.028	-0.028	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.073	-0.018	33.433	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.045	0.025	35.343	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.037	-0.021	38.271	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	PHE	0	-0.049	-0.042	34.017	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	GLN	0	0.001	0.000	37.733	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.034	0.011	31.446	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.028	0.003	34.661	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.009	-0.015	32.652	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.844	-0.913	28.157	-0.133	-0.133	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.831	-0.876	24.838	-0.279	-0.279	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.016	-0.027	21.360	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.810	0.887	18.675	0.368	0.368	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.003	-0.006	12.545	0.028	0.028	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.868	-0.921	13.628	-0.740	-0.740	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.007	-0.019	8.372	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.009	-0.007	8.127	0.139	0.139	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.788	-0.875	2.083	-16.374	-15.680	4.220	-2.455	-2.459	-0.033
98	A	98	LEU	0	-0.040	-0.013	2.169	-0.442	1.528	2.186	-0.901	-3.255	-0.004

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