FMO DATABASE

FMODB ID: VQK91

Calculation Name: 5IW9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IW9

Chain ID: A

ChEMBL ID:

UniProt ID: P09425

Base Structure: X-ray

Registration Date: 2023-09-22

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	126
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-976412.454729
FMO2-HF: Nuclear repulsion	925654.098919
FMO2-HF: Total energy	-50758.35581
FMO2-MP2: Total energy	-50906.036772

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:ASN)

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

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.
0.684	2.756	-0.012	-0.953	-1.107	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.020

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	ASN	0	-0.016	-0.001	3.897	1.901	3.973	-0.012	-0.953	-1.107	0.004
4	A	6	LYS	1	0.829	0.903	6.148	-1.180	-1.180	0.000	0.000	0.000	0.000
5	A	7	LEU	0	0.033	0.024	7.937	-0.083	-0.083	0.000	0.000	0.000	0.000
6	A	8	TYR	0	-0.010	-0.006	11.503	-0.010	-0.010	0.000	0.000	0.000	0.000
7	A	9	SER	0	0.014	-0.010	14.159	-0.082	-0.082	0.000	0.000	0.000	0.000
8	A	10	ASP	-1	-0.861	-0.915	14.479	0.321	0.321	0.000	0.000	0.000	0.000
9	A	11	ILE	0	-0.019	-0.008	17.271	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.805	-0.896	19.693	0.044	0.044	0.000	0.000	0.000	0.000
11	A	13	PRO	0	-0.056	-0.005	21.701	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.866	-0.958	25.555	0.064	0.064	0.000	0.000	0.000	0.000
13	A	15	MET	0	-0.029	-0.008	20.629	0.004	0.004	0.000	0.000	0.000	0.000
14	A	16	LYS	1	0.807	0.896	22.102	0.007	0.007	0.000	0.000	0.000	0.000
15	A	17	MET	0	0.013	0.028	22.800	0.002	0.002	0.000	0.000	0.000	0.000
16	A	18	ASP	-1	-0.774	-0.878	23.838	-0.157	-0.157	0.000	0.000	0.000	0.000
17	A	19	TRP	0	-0.040	-0.045	17.887	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	20	ASN	0	-0.012	-0.010	24.055	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.880	0.947	27.529	0.102	0.102	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.828	-0.914	30.790	-0.079	-0.079	0.000	0.000	0.000	0.000
21	A	23	VAL	0	-0.025	0.014	27.542	0.000	0.000	0.000	0.000	0.000	0.000
22	A	24	SER	0	-0.025	-0.033	30.914	0.002	0.002	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.841	0.903	32.525	0.066	0.066	0.000	0.000	0.000	0.000
24	A	26	SER	0	-0.019	-0.028	33.713	0.001	0.001	0.000	0.000	0.000	0.000
25	A	27	LEU	0	-0.034	-0.023	30.938	0.001	0.001	0.000	0.000	0.000	0.000
26	A	28	GLY	0	0.040	0.024	35.429	0.001	0.001	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.050	0.044	37.750	0.002	0.002	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.946	0.972	34.354	0.135	0.135	0.000	0.000	0.000	0.000
29	A	31	SER	0	-0.067	-0.040	38.769	0.002	0.002	0.000	0.000	0.000	0.000
30	A	32	ILE	0	0.057	0.037	40.689	0.002	0.002	0.000	0.000	0.000	0.000
31	A	33	LYS	1	0.813	0.891	43.423	0.070	0.070	0.000	0.000	0.000	0.000
32	A	34	ASN	0	-0.079	-0.050	42.113	0.003	0.003	0.000	0.000	0.000	0.000
33	A	35	SER	0	-0.040	-0.020	44.695	0.002	0.002	0.000	0.000	0.000	0.000
34	A	36	LEU	0	0.037	0.011	46.364	0.003	0.003	0.000	0.000	0.000	0.000
35	A	37	LEU	0	0.021	0.016	47.820	0.003	0.003	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.020	0.025	48.663	0.002	0.002	0.000	0.000	0.000	0.000
37	A	39	ILE	0	-0.013	-0.002	49.607	0.002	0.002	0.000	0.000	0.000	0.000
38	A	40	ILE	0	-0.010	-0.011	52.396	0.003	0.003	0.000	0.000	0.000	0.000
39	A	41	THR	0	-0.043	-0.046	52.002	0.001	0.001	0.000	0.000	0.000	0.000
40	A	42	THR	0	-0.071	-0.031	52.715	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.834	0.894	55.244	0.053	0.053	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.839	0.923	58.825	0.053	0.053	0.000	0.000	0.000	0.000
43	A	45	GLY	0	0.014	0.017	59.558	0.002	0.002	0.000	0.000	0.000	0.000
44	A	46	SER	0	-0.115	-0.072	57.795	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	47	ARG	1	0.904	0.967	50.338	0.079	0.079	0.000	0.000	0.000	0.000
46	A	48	PRO	0	0.013	-0.012	56.144	0.000	0.000	0.000	0.000	0.000	0.000
47	A	49	PHE	0	-0.048	-0.030	52.310	0.000	0.000	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.804	-0.887	53.804	-0.074	-0.074	0.000	0.000	0.000	0.000
49	A	51	PRO	0	-0.031	-0.010	55.676	0.000	0.000	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.800	-0.887	57.860	-0.053	-0.053	0.000	0.000	0.000	0.000
51	A	53	PHE	0	-0.032	-0.015	49.998	0.000	0.000	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.010	-0.007	55.463	0.000	0.000	0.000	0.000	0.000	0.000
53	A	55	CYS	0	-0.038	0.007	56.366	0.002	0.002	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.929	-0.956	59.105	-0.048	-0.048	0.000	0.000	0.000	0.000
55	A	57	LEU	0	0.018	0.001	58.914	0.001	0.001	0.000	0.000	0.000	0.000
56	A	58	SER	0	-0.005	-0.012	62.959	0.000	0.000	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.779	-0.875	65.194	-0.047	-0.047	0.000	0.000	0.000	0.000
58	A	60	GLN	0	-0.013	-0.023	67.260	0.000	0.000	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.056	-0.007	65.190	0.002	0.002	0.000	0.000	0.000	0.000
60	A	62	PHE	0	-0.029	-0.015	62.234	0.001	0.001	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.859	-0.925	68.288	-0.037	-0.037	0.000	0.000	0.000	0.000
62	A	64	ASN	0	-0.131	-0.068	71.686	0.002	0.002	0.000	0.000	0.000	0.000
63	A	65	MET	0	-0.011	0.039	67.366	0.001	0.001	0.000	0.000	0.000	0.000
64	A	66	THR	0	0.008	-0.006	71.284	0.002	0.002	0.000	0.000	0.000	0.000
65	A	67	PRO	0	0.016	-0.007	71.022	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	68	LEU	0	0.010	0.003	70.702	0.000	0.000	0.000	0.000	0.000	0.000
67	A	69	THR	0	0.028	0.034	66.916	0.000	0.000	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.048	0.035	65.556	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.782	-0.849	65.020	-0.035	-0.035	0.000	0.000	0.000	0.000
70	A	72	THR	0	-0.031	-0.042	65.486	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	73	VAL	0	0.025	0.015	61.322	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.809	-0.900	60.895	-0.038	-0.038	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.848	0.883	60.470	0.034	0.034	0.000	0.000	0.000	0.000
74	A	76	ASN	0	-0.020	0.015	61.230	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	77	ILE	0	0.078	0.030	55.894	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.877	-0.945	56.515	-0.046	-0.046	0.000	0.000	0.000	0.000
77	A	79	SER	0	-0.084	-0.047	56.651	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	80	ALA	0	0.034	0.020	56.024	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	81	VAL	0	0.005	-0.021	51.250	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	82	ARG	1	0.800	0.887	51.695	0.051	0.051	0.000	0.000	0.000	0.000
81	A	83	ASN	0	-0.037	-0.007	53.177	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	84	TYR	0	-0.083	-0.064	50.723	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.759	-0.842	45.321	-0.094	-0.094	0.000	0.000	0.000	0.000
84	A	86	PRO	0	0.020	0.007	46.567	0.003	0.003	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.785	0.856	40.259	0.100	0.100	0.000	0.000	0.000	0.000
86	A	88	ILE	0	-0.015	0.002	45.308	0.001	0.001	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.776	-0.878	47.461	-0.049	-0.049	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.761	0.879	49.001	0.045	0.045	0.000	0.000	0.000	0.000
89	A	91	LEU	0	-0.030	-0.029	51.181	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.004	0.012	53.790	0.002	0.002	0.000	0.000	0.000	0.000
91	A	93	VAL	0	-0.030	-0.010	55.753	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	94	ASN	0	-0.091	-0.051	57.825	0.002	0.002	0.000	0.000	0.000	0.000
93	A	95	VAL	0	-0.032	-0.018	59.557	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.028	-0.017	61.075	0.002	0.002	0.000	0.000	0.000	0.000
95	A	97	PRO	0	-0.010	-0.011	63.947	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.010	0.001	63.831	0.002	0.002	0.000	0.000	0.000	0.000
97	A	99	TYR	0	-0.011	-0.044	67.062	0.000	0.000	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.962	-0.966	68.997	-0.030	-0.030	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-0.818	-0.887	64.223	-0.037	-0.037	0.000	0.000	0.000	0.000
100	A	102	TYR	0	-0.055	-0.023	66.903	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	103	THR	0	-0.062	-0.039	62.384	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	104	LEU	0	0.000	-0.007	62.276	0.002	0.002	0.000	0.000	0.000	0.000
103	A	105	ILE	0	-0.002	0.001	58.405	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	106	VAL	0	0.007	0.004	56.627	0.001	0.001	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.851	-0.907	54.478	-0.040	-0.040	0.000	0.000	0.000	0.000
106	A	108	ILE	0	0.018	0.014	52.254	0.001	0.001	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.888	0.929	51.701	0.037	0.037	0.000	0.000	0.000	0.000
108	A	110	PHE	0	-0.014	-0.021	45.343	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	111	SER	0	-0.044	-0.018	46.829	0.002	0.002	0.000	0.000	0.000	0.000
110	A	112	VAL	0	0.005	-0.001	41.491	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	113	ILE	0	0.010	0.002	43.000	0.003	0.003	0.000	0.000	0.000	0.000
112	A	114	ASP	-1	-0.929	-0.969	38.836	-0.087	-0.087	0.000	0.000	0.000	0.000
113	A	115	ASN	0	-0.106	-0.061	39.507	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	116	PRO	0	0.071	0.047	42.702	0.001	0.001	0.000	0.000	0.000	0.000
115	A	117	ASP	-1	-0.844	-0.895	43.236	-0.045	-0.045	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.798	-0.900	42.504	-0.046	-0.046	0.000	0.000	0.000	0.000
117	A	119	ILE	0	-0.081	-0.041	45.947	0.000	0.000	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.775	-0.864	43.423	-0.061	-0.061	0.000	0.000	0.000	0.000
119	A	121	GLN	0	-0.036	-0.024	47.110	0.004	0.004	0.000	0.000	0.000	0.000
120	A	122	ILE	0	-0.058	-0.025	47.746	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.884	0.925	50.179	0.042	0.042	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.015	-0.004	51.152	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	125	GLN	0	-0.017	-0.016	54.791	0.002	0.002	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.048	-0.014	56.196	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	127	ALA	0	0.076	0.023	59.646	0.002	0.002	0.000	0.000	0.000	0.000
126	A	128	SER	0	-0.017	0.012	62.002	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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