FMO DATABASE

FMODB ID: 5JYVZ

Calculation Name: 1ROW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ROW

Chain ID: A

ChEMBL ID:

UniProt ID: O01829

Base Structure: X-ray

Registration Date: 2023-09-23

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	107
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-686322.494949
FMO2-HF: Nuclear repulsion	648723.833932
FMO2-HF: Total energy	-37598.661017
FMO2-MP2: Total energy	-37709.339816

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:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

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.
-12.921	0.089	10.139	-7.275	-15.873	-0.047

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : 0.015

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	5	ALA	0	0.016	-0.009	2.780	-2.584	1.143	0.478	-2.115	-2.090	-0.003
4	A	6	ASP	-1	-0.840	-0.870	5.544	-0.550	-0.550	0.000	0.000	0.000	0.000
5	A	7	PRO	0	0.062	0.014	8.819	0.146	0.146	0.000	0.000	0.000	0.000
6	A	8	PRO	0	0.020	0.021	8.287	-0.001	-0.001	0.000	0.000	0.000	0.000
7	A	9	ALA	0	-0.003	-0.018	9.291	0.020	0.020	0.000	0.000	0.000	0.000
8	A	10	CYS	0	-0.061	-0.017	12.320	0.042	0.042	0.000	0.000	0.000	0.000
9	A	11	THR	0	0.020	0.008	14.775	0.003	0.003	0.000	0.000	0.000	0.000
10	A	12	VAL	0	-0.001	0.003	18.477	0.009	0.009	0.000	0.000	0.000	0.000
11	A	13	PRO	0	0.050	0.025	21.062	0.001	0.001	0.000	0.000	0.000	0.000
12	A	14	ALA	0	-0.012	-0.005	24.167	0.005	0.005	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.015	-0.002	25.442	0.007	0.007	0.000	0.000	0.000	0.000
14	A	16	GLY	0	-0.017	-0.004	24.447	0.010	0.010	0.000	0.000	0.000	0.000
15	A	17	DVA	0	-0.001	-0.007	22.502	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	18	SER	0	-0.069	-0.051	17.674	0.011	0.011	0.000	0.000	0.000	0.000
17	A	19	SER	0	0.023	-0.003	14.164	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	20	THR	0	-0.035	-0.027	12.258	0.041	0.041	0.000	0.000	0.000	0.000
19	A	21	HIS	0	-0.004	0.013	8.415	0.036	0.036	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.884	0.929	7.859	0.455	0.455	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.007	0.004	2.386	-1.190	-0.429	0.616	-0.256	-1.122	0.001
22	A	24	VAL	0	0.019	-0.005	2.656	-0.208	0.587	0.233	-0.275	-0.753	-0.001
23	A	25	ASN	0	-0.012	-0.023	2.635	-3.514	-0.305	2.078	-2.453	-2.833	-0.028
24	A	26	GLY	0	-0.001	0.003	3.809	-0.554	-0.413	0.004	-0.030	-0.115	0.000
25	A	27	GLY	0	0.010	0.012	5.354	-0.215	-0.215	0.000	0.000	0.000	0.000
26	A	28	ALA	0	-0.004	-0.018	6.507	-0.394	-0.394	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.856	-0.897	8.090	1.343	1.343	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.917	0.977	8.062	-0.221	-0.221	0.000	0.000	0.000	0.000
29	A	31	ILE	0	0.003	0.019	2.215	-0.583	-0.857	2.880	-0.433	-2.174	-0.002
30	A	32	VAL	0	-0.002	-0.012	6.516	-0.272	-0.272	0.000	0.000	0.000	0.000
31	A	33	PHE	0	-0.017	-0.014	4.201	-0.216	0.021	-0.001	-0.016	-0.220	0.000
32	A	34	LYS	1	0.891	0.959	6.216	-0.239	-0.239	0.000	0.000	0.000	0.000
33	A	35	ILE	0	-0.020	0.003	6.724	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	36	LYS	1	0.930	0.951	8.895	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	37	SER	0	0.066	0.026	11.160	-0.049	-0.049	0.000	0.000	0.000	0.000
36	A	38	SER	0	-0.058	-0.042	13.916	0.014	0.014	0.000	0.000	0.000	0.000
37	A	39	ASN	0	-0.054	-0.040	16.762	0.023	0.023	0.000	0.000	0.000	0.000
38	A	40	ASN	0	0.001	-0.003	16.816	0.001	0.001	0.000	0.000	0.000	0.000
39	A	41	ASN	0	-0.004	0.010	19.567	0.018	0.018	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.815	-0.888	22.139	-0.085	-0.085	0.000	0.000	0.000	0.000
41	A	43	TYR	0	0.009	0.011	16.919	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.795	0.885	17.484	0.054	0.054	0.000	0.000	0.000	0.000
43	A	45	ILE	0	0.006	0.004	10.601	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	46	ALA	0	0.006	0.033	13.480	0.027	0.027	0.000	0.000	0.000	0.000
45	A	47	PRO	0	0.007	0.004	10.059	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	48	VAL	0	0.041	0.001	10.875	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	49	PHE	0	0.022	-0.007	9.763	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	50	GLY	0	-0.005	-0.013	8.921	-0.061	-0.061	0.000	0.000	0.000	0.000
49	A	51	PHE	0	0.033	0.018	7.785	0.063	0.063	0.000	0.000	0.000	0.000
50	A	52	VAL	0	-0.031	-0.016	3.194	-0.570	-0.135	0.049	-0.089	-0.395	0.000
51	A	53	ASP	-1	-0.834	-0.916	6.002	0.997	0.997	0.000	0.000	0.000	0.000
52	A	54	PRO	0	0.050	0.029	7.438	0.155	0.155	0.000	0.000	0.000	0.000
53	A	55	SER	0	-0.086	-0.032	8.151	-0.299	-0.299	0.000	0.000	0.000	0.000
54	A	56	GLY	0	0.042	0.041	7.934	-0.222	-0.222	0.000	0.000	0.000	0.000
55	A	57	SER	0	-0.005	-0.032	6.266	0.047	0.047	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.847	0.919	5.961	-0.157	-0.157	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.868	-0.932	6.645	-0.141	-0.141	0.000	0.000	0.000	0.000
58	A	60	VAL	0	-0.053	-0.020	7.556	0.081	0.081	0.000	0.000	0.000	0.000
59	A	61	VAL	0	0.016	0.010	9.839	-0.063	-0.063	0.000	0.000	0.000	0.000
60	A	62	ILE	0	0.025	0.011	11.615	0.023	0.023	0.000	0.000	0.000	0.000
61	A	63	THR	0	-0.009	-0.001	14.846	0.000	0.000	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.801	0.907	18.604	0.109	0.109	0.000	0.000	0.000	0.000
63	A	65	THR	0	0.004	0.001	20.938	0.006	0.006	0.000	0.000	0.000	0.000
64	A	66	ALA	0	0.026	0.007	24.489	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.006	-0.006	26.454	0.005	0.005	0.000	0.000	0.000	0.000
66	A	68	ALA	0	0.004	0.005	27.388	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	69	PRO	0	-0.006	-0.004	25.544	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	70	LYS	1	0.851	0.915	21.038	0.132	0.132	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.809	-0.867	19.398	-0.248	-0.248	0.000	0.000	0.000	0.000
70	A	72	ASP	-1	-0.772	-0.861	16.825	-0.121	-0.121	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.937	0.960	12.958	0.259	0.259	0.000	0.000	0.000	0.000
72	A	74	LEU	0	0.061	0.034	8.752	0.057	0.057	0.000	0.000	0.000	0.000
73	A	75	VAL	0	-0.051	-0.031	8.368	-0.090	-0.090	0.000	0.000	0.000	0.000
74	A	76	VAL	0	0.016	0.003	3.006	-0.349	0.085	0.102	-0.090	-0.446	0.000
75	A	77	HIS	0	0.006	0.003	4.488	-0.172	-0.059	-0.001	-0.008	-0.103	0.000
76	A	78	PHE	0	0.006	-0.014	2.796	-2.907	-0.702	2.881	-1.162	-3.923	-0.015
77	A	79	ALA	0	0.047	0.025	4.980	-0.141	-0.117	-0.001	-0.003	-0.020	0.000
78	A	80	SER	0	0.021	-0.005	6.634	0.137	0.137	0.000	0.000	0.000	0.000
79	A	81	ALA	0	-0.021	-0.021	9.026	-0.180	-0.180	0.000	0.000	0.000	0.000
80	A	82	PRO	0	-0.017	0.000	10.591	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	83	ALA	0	0.026	-0.001	14.211	-0.049	-0.049	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.920	-0.952	15.627	0.371	0.371	0.000	0.000	0.000	0.000
83	A	85	ALA	0	-0.061	-0.024	13.715	-0.034	-0.034	0.000	0.000	0.000	0.000
84	A	86	THR	0	0.031	0.012	15.086	0.027	0.027	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.898	-0.959	15.041	0.243	0.243	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.022	0.007	10.472	0.012	0.012	0.000	0.000	0.000	0.000
87	A	89	GLN	0	-0.052	-0.019	12.380	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	90	ALA	0	0.014	-0.005	14.665	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.005	0.004	12.940	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	92	PHE	0	0.010	-0.017	7.975	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	93	VAL	0	-0.067	-0.019	13.190	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	94	ALA	0	-0.021	-0.004	16.012	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	95	VAL	0	-0.034	-0.013	10.941	0.014	0.014	0.000	0.000	0.000	0.000
94	A	96	ALA	0	0.002	0.010	12.479	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	97	PRO	0	-0.051	-0.040	8.234	0.067	0.067	0.000	0.000	0.000	0.000
96	A	98	ALA	0	0.019	0.016	8.096	-0.055	-0.055	0.000	0.000	0.000	0.000
97	A	99	GLY	0	0.004	0.005	6.295	-0.049	-0.049	0.000	0.000	0.000	0.000
98	A	100	THR	0	-0.034	-0.019	5.093	0.153	0.153	0.000	0.000	0.000	0.000
99	A	101	VAL	0	0.016	0.022	2.656	-1.472	-0.348	0.822	-0.344	-1.602	0.001
100	A	102	THR	0	-0.065	-0.059	5.001	0.334	0.413	-0.001	-0.001	-0.077	0.000
101	A	103	ILE	0	0.012	0.036	6.553	-0.144	-0.144	0.000	0.000	0.000	0.000
102	A	104	PRO	0	-0.002	-0.002	9.882	0.098	0.098	0.000	0.000	0.000	0.000
103	A	105	MET	0	-0.024	-0.018	13.692	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	106	SER	0	0.006	-0.015	16.043	0.021	0.021	0.000	0.000	0.000	0.000
105	A	107	ALA	0	-0.020	0.013	19.441	0.005	0.005	0.000	0.000	0.000	0.000
106	A	108	THR	0	0.001	-0.014	22.091	0.009	0.009	0.000	0.000	0.000	0.000
107	A	109	ALA	0	0.018	0.014	24.914	0.006	0.006	0.000	0.000	0.000	0.000

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