FMO DATABASE

FMODB ID: 492YN

Calculation Name: 4PAV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PAV

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-20

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	131
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1088889.864029
FMO2-HF: Nuclear repulsion	1036031.724355
FMO2-HF: Total energy	-52858.139674
FMO2-MP2: Total energy	-53009.428723

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:-6:ASN)

Summations of interaction energy for fragment #1(A:-6: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.
-27.617	-19.716	6.937	-5.845	-8.993	0.016

Interaction energy analysis for fragmet #1(A:-6:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.057 / q_NPA : 0.030

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	-4	TYR	0	-0.019	-0.002	2.084	-10.293	-7.732	3.926	-2.713	-3.774	0.025
4	A	-3	PHE	0	-0.026	-0.023	2.482	-7.445	-4.310	0.993	-1.358	-2.770	0.009
5	A	-2	GLN	0	-0.047	-0.020	2.276	-8.824	-6.795	2.019	-1.761	-2.287	-0.018
6	A	-1	GLY	0	0.052	0.039	4.704	0.139	0.315	-0.001	-0.013	-0.162	0.000
7	A	1	MET	0	0.006	-0.020	7.040	-0.405	-0.405	0.000	0.000	0.000	0.000
8	A	2	ILE	0	-0.017	-0.001	9.741	-0.148	-0.148	0.000	0.000	0.000	0.000
9	A	3	GLN	0	-0.020	-0.007	6.722	-0.666	-0.666	0.000	0.000	0.000	0.000
10	A	4	SER	0	-0.027	-0.011	9.662	-0.081	-0.081	0.000	0.000	0.000	0.000
11	A	5	MET	0	0.018	0.006	12.913	0.079	0.079	0.000	0.000	0.000	0.000
12	A	6	TRP	0	-0.056	-0.014	16.523	-0.031	-0.031	0.000	0.000	0.000	0.000
13	A	7	PHE	0	0.049	0.031	19.948	0.020	0.020	0.000	0.000	0.000	0.000
14	A	8	ASN	0	0.003	-0.012	22.822	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	9	LEU	0	0.014	0.014	26.482	0.007	0.007	0.000	0.000	0.000	0.000
16	A	10	HIS	0	0.009	0.008	30.246	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	11	VAL	0	0.026	0.009	33.539	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	12	GLN	0	-0.025	-0.024	36.178	0.004	0.004	0.000	0.000	0.000	0.000
19	A	13	ASP	-1	-0.849	-0.923	39.082	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	14	LEU	0	0.040	0.032	33.677	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	15	GLU	-1	-0.782	-0.845	36.601	-0.038	-0.038	0.000	0.000	0.000	0.000
22	A	16	LYS	1	0.889	0.926	39.143	0.013	0.013	0.000	0.000	0.000	0.000
23	A	17	SER	0	0.031	0.007	35.476	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	18	ALA	0	-0.027	-0.010	35.090	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	19	GLN	0	-0.038	-0.035	36.115	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	20	PHE	0	0.034	0.027	36.230	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	21	TYR	0	0.002	-0.044	32.946	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	22	LYS	1	0.873	0.938	34.739	0.038	0.038	0.000	0.000	0.000	0.000
29	A	23	ALA	0	-0.049	-0.018	36.242	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	24	LEU	0	-0.016	-0.004	35.151	0.000	0.000	0.000	0.000	0.000	0.000
31	A	25	GLY	0	-0.008	0.008	34.691	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	26	PHE	0	-0.001	-0.008	29.271	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	27	LYS	1	0.846	0.925	26.594	0.103	0.103	0.000	0.000	0.000	0.000
34	A	28	ILE	0	0.000	-0.005	28.787	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	29	ASN	0	-0.052	-0.020	26.055	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	30	ARG	1	0.886	0.898	28.938	0.046	0.046	0.000	0.000	0.000	0.000
37	A	31	ASN	0	0.005	-0.016	25.180	0.001	0.001	0.000	0.000	0.000	0.000
38	A	32	PRO	0	0.063	0.034	29.143	0.003	0.003	0.000	0.000	0.000	0.000
39	A	33	GLN	0	0.001	0.026	24.841	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	34	MET	0	-0.019	-0.021	24.656	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	35	LEU	0	-0.007	-0.025	28.334	0.007	0.007	0.000	0.000	0.000	0.000
42	A	36	ASP	-1	-0.902	-0.913	30.789	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	37	LYS	1	0.859	0.924	32.481	0.000	0.000	0.000	0.000	0.000	0.000
44	A	38	MET	0	-0.054	-0.050	26.972	0.006	0.006	0.000	0.000	0.000	0.000
45	A	39	VAL	0	-0.021	0.002	30.358	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	40	GLY	0	0.003	0.007	26.954	0.001	0.001	0.000	0.000	0.000	0.000
47	A	41	ILE	0	-0.029	-0.013	27.461	0.001	0.001	0.000	0.000	0.000	0.000
48	A	42	GLN	0	-0.014	-0.022	22.180	0.002	0.002	0.000	0.000	0.000	0.000
49	A	43	ILE	0	0.046	0.032	24.974	0.006	0.006	0.000	0.000	0.000	0.000
50	A	44	GLY	0	0.022	0.015	23.460	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	45	GLN	0	0.012	-0.011	18.124	0.013	0.013	0.000	0.000	0.000	0.000
52	A	46	THR	0	0.015	0.024	20.120	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	47	THR	0	-0.016	-0.013	20.987	0.015	0.015	0.000	0.000	0.000	0.000
54	A	48	VAL	0	0.012	0.006	22.584	0.000	0.000	0.000	0.000	0.000	0.000
55	A	49	ILE	0	-0.021	-0.007	23.848	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	50	LEU	0	-0.006	0.008	26.899	0.007	0.007	0.000	0.000	0.000	0.000
57	A	51	ILE	0	0.013	-0.005	27.570	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	52	GLU	-1	-0.793	-0.882	31.978	0.004	0.004	0.000	0.000	0.000	0.000
59	A	53	ASN	0	0.066	0.014	35.288	0.003	0.003	0.000	0.000	0.000	0.000
60	A	54	LYS	1	0.956	0.978	36.699	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	55	HIS	0	-0.005	0.009	30.640	0.007	0.007	0.000	0.000	0.000	0.000
62	A	56	PHE	0	0.053	0.019	29.275	0.004	0.004	0.000	0.000	0.000	0.000
63	A	57	GLN	0	0.027	0.032	32.661	0.004	0.004	0.000	0.000	0.000	0.000
64	A	58	ASN	0	-0.040	-0.025	34.966	0.006	0.006	0.000	0.000	0.000	0.000
65	A	59	VAL	0	-0.033	-0.013	28.206	0.006	0.006	0.000	0.000	0.000	0.000
66	A	60	SER	0	-0.041	-0.044	30.357	0.008	0.008	0.000	0.000	0.000	0.000
67	A	61	GLN	0	-0.078	-0.028	30.104	0.011	0.011	0.000	0.000	0.000	0.000
68	A	62	GLN	0	0.001	0.008	34.280	0.008	0.008	0.000	0.000	0.000	0.000
69	A	63	SER	0	-0.053	-0.029	36.124	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	64	LEU	0	-0.014	-0.006	35.545	0.001	0.001	0.000	0.000	0.000	0.000
71	A	65	ASN	0	0.009	0.011	35.272	0.004	0.004	0.000	0.000	0.000	0.000
72	A	66	THR	0	-0.008	-0.021	38.898	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	67	GLU	-1	-0.809	-0.906	41.106	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	68	PRO	0	-0.038	0.007	35.496	0.003	0.003	0.000	0.000	0.000	0.000
75	A	69	ASN	0	-0.042	-0.035	35.999	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	70	GLU	-1	-0.961	-0.971	30.795	0.027	0.027	0.000	0.000	0.000	0.000
77	A	71	VAL	0	-0.032	-0.016	28.480	0.000	0.000	0.000	0.000	0.000	0.000
78	A	72	MET	0	0.011	0.005	30.557	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	73	ILE	0	-0.031	-0.013	27.949	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	74	SER	0	-0.017	-0.026	28.489	0.000	0.000	0.000	0.000	0.000	0.000
81	A	75	LEU	0	-0.073	-0.028	28.591	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	76	GLY	0	0.014	0.003	28.938	0.005	0.005	0.000	0.000	0.000	0.000
83	A	77	VAL	0	-0.049	-0.021	30.103	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	78	ASN	0	-0.039	-0.030	31.978	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	79	THR	0	-0.056	-0.046	34.185	0.003	0.003	0.000	0.000	0.000	0.000
86	A	80	ASN	0	0.041	0.000	37.919	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	81	GLU	-1	-0.812	-0.916	40.536	-0.042	-0.042	0.000	0.000	0.000	0.000
88	A	82	GLU	-1	-0.778	-0.854	35.786	-0.064	-0.064	0.000	0.000	0.000	0.000
89	A	83	VAL	0	-0.009	-0.001	37.014	0.001	0.001	0.000	0.000	0.000	0.000
90	A	84	ASP	-1	-0.808	-0.890	39.408	-0.031	-0.031	0.000	0.000	0.000	0.000
91	A	85	GLN	0	-0.063	-0.032	41.399	0.000	0.000	0.000	0.000	0.000	0.000
92	A	86	LEU	0	-0.009	-0.005	35.890	0.002	0.002	0.000	0.000	0.000	0.000
93	A	87	VAL	0	0.025	0.007	39.893	0.002	0.002	0.000	0.000	0.000	0.000
94	A	88	ASN	0	-0.027	-0.023	41.827	0.004	0.004	0.000	0.000	0.000	0.000
95	A	89	LYS	1	0.855	0.904	40.865	0.038	0.038	0.000	0.000	0.000	0.000
96	A	90	VAL	0	-0.019	-0.002	38.898	0.001	0.001	0.000	0.000	0.000	0.000
97	A	91	LYS	1	0.773	0.888	41.567	0.025	0.025	0.000	0.000	0.000	0.000
98	A	92	GLU	-1	-0.858	-0.906	44.705	-0.031	-0.031	0.000	0.000	0.000	0.000
99	A	93	ALA	0	-0.055	-0.019	41.096	0.001	0.001	0.000	0.000	0.000	0.000
100	A	94	GLY	0	-0.014	-0.005	42.988	0.001	0.001	0.000	0.000	0.000	0.000
101	A	95	GLY	0	-0.017	-0.005	41.558	0.002	0.002	0.000	0.000	0.000	0.000
102	A	96	ALA	0	-0.019	-0.011	42.274	0.000	0.000	0.000	0.000	0.000	0.000
103	A	97	VAL	0	-0.011	-0.017	42.353	0.000	0.000	0.000	0.000	0.000	0.000
104	A	98	VAL	0	-0.042	-0.024	41.766	0.002	0.002	0.000	0.000	0.000	0.000
105	A	99	GLN	0	-0.072	-0.034	40.420	0.001	0.001	0.000	0.000	0.000	0.000
106	A	100	GLU	-1	-0.759	-0.886	42.354	-0.024	-0.024	0.000	0.000	0.000	0.000
107	A	101	PRO	0	-0.030	-0.009	42.310	0.001	0.001	0.000	0.000	0.000	0.000
108	A	102	THR	0	-0.008	0.007	42.155	0.002	0.002	0.000	0.000	0.000	0.000
109	A	103	VAL	0	0.026	0.017	40.531	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	104	SER	0	-0.036	-0.035	39.337	0.004	0.004	0.000	0.000	0.000	0.000
111	A	105	GLN	0	-0.018	-0.016	35.754	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	106	GLY	0	0.011	0.020	35.697	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	107	PHE	0	-0.014	0.002	31.439	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	108	TYR	0	-0.033	-0.033	36.838	0.004	0.004	0.000	0.000	0.000	0.000
115	A	109	GLY	0	0.023	0.006	36.968	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	110	ALA	0	0.011	0.017	37.773	0.003	0.003	0.000	0.000	0.000	0.000
117	A	111	MET	0	-0.025	0.003	37.067	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	112	PHE	0	0.012	0.005	35.367	0.002	0.002	0.000	0.000	0.000	0.000
119	A	113	LYS	1	0.871	0.945	37.911	0.003	0.003	0.000	0.000	0.000	0.000
120	A	114	ASP	-1	-0.787	-0.873	35.352	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	115	LEU	0	-0.016	-0.019	38.288	0.003	0.003	0.000	0.000	0.000	0.000
122	A	116	ASP	-1	-0.835	-0.897	37.076	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	117	GLY	0	0.006	-0.003	38.184	0.003	0.003	0.000	0.000	0.000	0.000
124	A	118	HIS	1	0.825	0.903	33.612	0.014	0.014	0.000	0.000	0.000	0.000
125	A	119	HIS	0	0.036	0.011	35.013	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	120	PHE	0	0.020	0.010	30.583	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	121	ASN	0	0.021	0.013	32.680	0.004	0.004	0.000	0.000	0.000	0.000
128	A	122	PHE	0	0.018	0.014	33.096	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	123	LEU	0	-0.006	-0.013	30.508	0.005	0.005	0.000	0.000	0.000	0.000
130	A	124	VAL	0	0.012	0.024	32.753	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	125	CYS	0	-0.079	-0.039	30.065	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-6:ASN)