FMO DATABASE

FMODB ID: KG8L3

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	OptH
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	-686965.015431
FMO2-HF: Nuclear repulsion	649366.968412
FMO2-HF: Total energy	-37598.047019
FMO2-MP2: Total energy	-37708.738947

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.
-11.02	-3.927	15.752	-7.106	-15.742	-0.043

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 : -0.044 / q_NPA : -0.024

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	0.011	-0.001	2.979	-2.806	0.027	0.155	-1.412	-1.576	-0.003
4	A	6	ASP	-1	-0.948	-0.932	5.610	0.108	0.108	0.000	0.000	0.000	0.000
5	A	7	PRO	0	0.069	0.014	8.751	0.054	0.054	0.000	0.000	0.000	0.000
6	A	8	PRO	0	0.028	0.011	8.579	-0.106	-0.106	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.004	-0.011	9.606	-0.044	-0.044	0.000	0.000	0.000	0.000
8	A	10	CYS	0	-0.029	-0.001	12.651	0.052	0.052	0.000	0.000	0.000	0.000
9	A	11	THR	0	0.014	0.006	14.843	0.008	0.008	0.000	0.000	0.000	0.000
10	A	12	VAL	0	-0.011	0.005	18.429	0.015	0.015	0.000	0.000	0.000	0.000
11	A	13	PRO	0	0.036	0.017	20.960	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.010	-0.004	24.322	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.001	-0.010	25.749	0.000	0.000	0.000	0.000	0.000	0.000
14	A	16	GLY	0	-0.004	-0.002	24.984	0.005	0.005	0.000	0.000	0.000	0.000
15	A	17	DVA	0	-0.020	-0.014	22.827	0.003	0.003	0.000	0.000	0.000	0.000
16	A	18	SER	0	-0.023	-0.017	18.822	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	19	SER	0	0.008	-0.020	14.498	0.017	0.017	0.000	0.000	0.000	0.000
18	A	20	THR	0	-0.002	0.001	12.415	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	21	HIS	0	-0.027	0.015	8.891	0.053	0.053	0.000	0.000	0.000	0.000
20	A	22	LYS	1	1.000	0.997	7.804	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.034	-0.012	2.620	-1.133	-0.239	0.338	-0.232	-1.001	0.001
22	A	24	VAL	0	0.033	0.003	2.925	-0.306	0.550	0.127	-0.282	-0.702	-0.001
23	A	25	ASN	0	-0.020	-0.016	2.294	-2.358	-0.683	5.338	-3.278	-3.735	-0.032
24	A	26	GLY	0	0.009	0.007	3.501	-1.451	-1.210	0.020	-0.036	-0.225	0.000
25	A	27	GLY	0	-0.005	0.004	4.717	-0.515	-0.463	-0.001	-0.008	-0.042	0.000
26	A	28	ALA	0	-0.002	-0.015	5.836	-0.134	-0.134	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.849	-0.877	8.013	-0.183	-0.183	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.948	0.987	7.585	-0.075	-0.075	0.000	0.000	0.000	0.000
29	A	31	ILE	0	-0.008	0.011	2.231	0.059	-1.110	4.003	-0.430	-2.404	0.001
30	A	32	VAL	0	0.003	-0.005	5.995	0.127	0.127	0.000	0.000	0.000	0.000
31	A	33	PHE	0	-0.020	-0.020	3.982	-0.312	-0.081	0.000	-0.022	-0.210	0.000
32	A	34	LYS	1	0.913	0.964	5.927	0.219	0.219	0.000	0.000	0.000	0.000
33	A	35	ILE	0	-0.039	-0.013	6.946	-0.057	-0.057	0.000	0.000	0.000	0.000
34	A	36	LYS	1	0.916	0.945	9.202	0.282	0.282	0.000	0.000	0.000	0.000
35	A	37	SER	0	0.037	0.026	11.963	-0.053	-0.053	0.000	0.000	0.000	0.000
36	A	38	SER	0	-0.052	-0.019	14.423	0.011	0.011	0.000	0.000	0.000	0.000
37	A	39	ASN	0	-0.040	-0.023	17.081	0.029	0.029	0.000	0.000	0.000	0.000
38	A	40	ASN	0	-0.021	-0.022	17.654	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	41	ASN	0	-0.015	-0.003	20.037	0.016	0.016	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.893	-0.931	22.502	-0.119	-0.119	0.000	0.000	0.000	0.000
41	A	43	TYR	0	0.033	0.016	17.306	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.861	0.935	18.112	0.122	0.122	0.000	0.000	0.000	0.000
43	A	45	ILE	0	-0.005	0.007	11.226	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.027	0.022	14.069	0.016	0.016	0.000	0.000	0.000	0.000
45	A	47	PRO	0	0.012	0.002	10.253	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	48	VAL	0	0.038	0.011	10.859	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	49	PHE	0	0.044	0.005	9.889	-0.033	-0.033	0.000	0.000	0.000	0.000
48	A	50	GLY	0	-0.011	-0.017	9.117	0.008	0.008	0.000	0.000	0.000	0.000
49	A	51	PHE	0	0.037	0.020	7.847	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	52	VAL	0	-0.018	-0.007	3.136	-0.510	-0.021	0.041	-0.111	-0.419	0.000
51	A	53	ASP	-1	-0.848	-0.926	6.185	0.215	0.215	0.000	0.000	0.000	0.000
52	A	54	PRO	0	0.023	0.017	6.987	0.147	0.147	0.000	0.000	0.000	0.000
53	A	55	SER	0	-0.059	-0.027	7.504	-0.155	-0.155	0.000	0.000	0.000	0.000
54	A	56	GLY	0	0.030	0.029	7.404	-0.153	-0.153	0.000	0.000	0.000	0.000
55	A	57	SER	0	-0.050	-0.050	6.257	0.131	0.131	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.930	0.971	5.880	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.863	-0.926	7.035	-0.130	-0.130	0.000	0.000	0.000	0.000
58	A	60	VAL	0	-0.077	-0.038	7.838	0.015	0.015	0.000	0.000	0.000	0.000
59	A	61	VAL	0	0.016	-0.002	10.088	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	62	ILE	0	-0.001	-0.008	12.185	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	63	THR	0	-0.008	-0.006	15.271	0.022	0.022	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.851	0.938	18.980	0.124	0.124	0.000	0.000	0.000	0.000
63	A	65	THR	0	-0.003	-0.004	21.265	0.011	0.011	0.000	0.000	0.000	0.000
64	A	66	ALA	0	-0.004	-0.013	24.758	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.038	0.013	26.924	0.000	0.000	0.000	0.000	0.000	0.000
66	A	68	ALA	0	-0.026	-0.011	27.769	0.002	0.002	0.000	0.000	0.000	0.000
67	A	69	PRO	0	-0.005	-0.005	25.673	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	70	LYS	1	0.918	0.958	22.637	0.161	0.161	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.847	-0.875	19.925	-0.205	-0.205	0.000	0.000	0.000	0.000
70	A	72	ASP	-1	-0.809	-0.918	17.615	-0.192	-0.192	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.927	0.949	13.411	0.330	0.330	0.000	0.000	0.000	0.000
72	A	74	LEU	0	0.032	0.030	9.742	0.047	0.047	0.000	0.000	0.000	0.000
73	A	75	VAL	0	-0.016	-0.012	8.836	-0.098	-0.098	0.000	0.000	0.000	0.000
74	A	76	VAL	0	0.019	0.007	3.404	-0.168	0.137	0.023	-0.058	-0.270	0.000
75	A	77	HIS	0	-0.007	-0.002	5.048	-0.261	-0.202	-0.001	-0.001	-0.057	0.000
76	A	78	PHE	0	0.033	0.013	2.482	-1.159	-1.495	5.585	-1.027	-4.223	-0.009
77	A	79	ALA	0	0.034	0.016	4.912	-0.191	-0.149	-0.001	-0.004	-0.037	0.000
78	A	80	SER	0	0.000	-0.018	6.492	0.035	0.035	0.000	0.000	0.000	0.000
79	A	81	ALA	0	-0.027	-0.024	8.489	0.013	0.013	0.000	0.000	0.000	0.000
80	A	82	PRO	0	0.004	-0.002	10.074	0.023	0.023	0.000	0.000	0.000	0.000
81	A	83	ALA	0	-0.023	-0.025	13.741	0.012	0.012	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.876	-0.917	16.354	0.064	0.064	0.000	0.000	0.000	0.000
83	A	85	ALA	0	-0.066	-0.026	13.756	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	86	THR	0	0.036	0.011	15.333	0.014	0.014	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.907	-0.982	15.096	-0.032	-0.032	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.017	0.015	10.537	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	89	GLN	0	-0.033	-0.025	12.531	-0.023	-0.023	0.000	0.000	0.000	0.000
88	A	90	ALA	0	0.033	0.034	14.386	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.023	0.002	13.352	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	92	PHE	0	-0.067	-0.050	7.885	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	93	VAL	0	-0.053	-0.013	13.094	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	94	ALA	0	-0.021	-0.006	15.868	0.001	0.001	0.000	0.000	0.000	0.000
93	A	95	VAL	0	-0.026	-0.001	10.815	0.000	0.000	0.000	0.000	0.000	0.000
94	A	96	ALA	0	-0.009	0.006	13.139	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	97	PRO	0	-0.058	-0.051	8.408	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	98	ALA	0	0.019	0.008	7.477	0.018	0.018	0.000	0.000	0.000	0.000
97	A	99	GLY	0	0.006	0.001	6.302	-0.021	-0.021	0.000	0.000	0.000	0.000
98	A	100	THR	0	-0.055	-0.033	5.104	0.182	0.182	0.000	0.000	0.000	0.000
99	A	101	VAL	0	0.020	0.025	3.014	-0.952	-0.031	0.125	-0.205	-0.841	0.000
100	A	102	THR	0	-0.039	-0.040	5.569	0.336	0.336	0.000	0.000	0.000	0.000
101	A	103	ILE	0	0.009	0.023	6.851	-0.047	-0.047	0.000	0.000	0.000	0.000
102	A	104	PRO	0	-0.031	-0.013	9.973	0.073	0.073	0.000	0.000	0.000	0.000
103	A	105	MET	0	-0.007	-0.015	12.960	0.010	0.010	0.000	0.000	0.000	0.000
104	A	106	SER	0	-0.001	-0.032	16.077	0.010	0.010	0.000	0.000	0.000	0.000
105	A	107	ALA	0	-0.037	0.005	19.467	0.012	0.012	0.000	0.000	0.000	0.000
106	A	108	THR	0	0.025	-0.001	22.246	0.010	0.010	0.000	0.000	0.000	0.000
107	A	109	ALA	0	0.031	0.018	25.142	0.003	0.003	0.000	0.000	0.000	0.000

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