FMO DATABASE

FMODB ID: K9YV3

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	OptHSide
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	-1086514.534194
FMO2-HF: Nuclear repulsion	1033656.57672
FMO2-HF: Total energy	-52857.957474
FMO2-MP2: Total energy	-53009.203713

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.
-24.354	-17.029	6.764	-5.217	-8.87	0.037

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 : 0.067 / q_NPA : 0.028

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

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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	-0.015	0.001	2.065	-9.030	-7.225	4.828	-2.686	-3.947	0.025
4	A	-3	PHE	0	-0.041	-0.023	2.395	-9.708	-6.086	1.874	-1.728	-3.767	0.015
5	A	-2	GLN	0	-0.047	-0.021	3.125	-4.635	-2.913	0.063	-0.791	-0.994	-0.003
6	A	-1	GLY	0	0.056	0.038	4.805	0.189	0.365	-0.001	-0.012	-0.162	0.000
7	A	1	MET	0	-0.009	-0.029	7.333	-0.534	-0.534	0.000	0.000	0.000	0.000
8	A	2	ILE	0	-0.015	0.003	10.017	-0.193	-0.193	0.000	0.000	0.000	0.000
9	A	3	GLN	0	-0.016	-0.004	7.369	-0.531	-0.531	0.000	0.000	0.000	0.000
10	A	4	SER	0	-0.013	-0.009	10.375	-0.071	-0.071	0.000	0.000	0.000	0.000
11	A	5	MET	0	0.014	0.005	13.624	0.075	0.075	0.000	0.000	0.000	0.000
12	A	6	TRP	0	-0.059	-0.017	17.090	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	7	PHE	0	0.047	0.030	20.435	0.020	0.020	0.000	0.000	0.000	0.000
14	A	8	ASN	0	0.002	-0.010	23.669	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	9	LEU	0	0.022	0.021	27.082	0.009	0.009	0.000	0.000	0.000	0.000
16	A	10	HIS	0	0.010	0.011	30.708	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	11	VAL	0	0.027	0.014	33.917	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	12	GLN	0	-0.005	-0.010	36.641	0.003	0.003	0.000	0.000	0.000	0.000
19	A	13	ASP	-1	-0.864	-0.927	39.934	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	14	LEU	0	0.024	0.018	34.160	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	15	GLU	-1	-0.784	-0.860	37.229	-0.039	-0.039	0.000	0.000	0.000	0.000
22	A	16	LYS	1	0.877	0.918	39.662	0.012	0.012	0.000	0.000	0.000	0.000
23	A	17	SER	0	0.036	0.013	36.146	0.000	0.000	0.000	0.000	0.000	0.000
24	A	18	ALA	0	-0.015	-0.010	35.380	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	19	GLN	0	-0.018	-0.008	36.386	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	20	PHE	0	0.035	0.026	36.930	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	21	TYR	0	-0.006	-0.046	33.458	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	22	LYS	1	0.882	0.942	35.368	0.039	0.039	0.000	0.000	0.000	0.000
29	A	23	ALA	0	-0.053	-0.018	36.630	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	24	LEU	0	-0.016	-0.007	35.731	0.000	0.000	0.000	0.000	0.000	0.000
31	A	25	GLY	0	-0.008	0.011	35.257	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	26	PHE	0	-0.010	-0.008	29.929	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	27	LYS	1	0.896	0.954	26.754	0.108	0.108	0.000	0.000	0.000	0.000
34	A	28	ILE	0	-0.010	-0.014	29.761	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	29	ASN	0	-0.061	-0.024	26.864	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	30	ARG	1	0.899	0.909	29.566	0.049	0.049	0.000	0.000	0.000	0.000
37	A	31	ASN	0	0.002	-0.012	25.336	0.003	0.003	0.000	0.000	0.000	0.000
38	A	32	PRO	0	0.056	0.023	29.312	0.004	0.004	0.000	0.000	0.000	0.000
39	A	33	GLN	0	-0.002	0.026	25.312	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	34	MET	0	-0.022	-0.027	25.001	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	35	LEU	0	-0.011	-0.022	28.409	0.007	0.007	0.000	0.000	0.000	0.000
42	A	36	ASP	-1	-0.893	-0.915	31.139	-0.030	-0.030	0.000	0.000	0.000	0.000
43	A	37	LYS	1	0.863	0.933	32.954	0.007	0.007	0.000	0.000	0.000	0.000
44	A	38	MET	0	-0.050	-0.053	27.184	0.006	0.006	0.000	0.000	0.000	0.000
45	A	39	VAL	0	-0.025	0.000	31.028	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	40	GLY	0	0.014	0.020	27.419	0.002	0.002	0.000	0.000	0.000	0.000
47	A	41	ILE	0	-0.017	-0.003	27.926	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	42	GLN	0	-0.049	-0.040	22.525	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	43	ILE	0	0.053	0.036	25.582	0.005	0.005	0.000	0.000	0.000	0.000
50	A	44	GLY	0	0.029	0.014	24.033	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	45	GLN	0	-0.008	-0.017	18.986	0.005	0.005	0.000	0.000	0.000	0.000
52	A	46	THR	0	0.000	0.012	20.179	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	47	THR	0	-0.015	-0.017	21.242	0.009	0.009	0.000	0.000	0.000	0.000
54	A	48	VAL	0	0.022	0.011	23.180	0.005	0.005	0.000	0.000	0.000	0.000
55	A	49	ILE	0	-0.025	-0.007	24.118	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	50	LEU	0	-0.008	0.004	27.280	0.009	0.009	0.000	0.000	0.000	0.000
57	A	51	ILE	0	-0.005	-0.018	27.961	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	52	GLU	-1	-0.787	-0.874	32.302	0.002	0.002	0.000	0.000	0.000	0.000
59	A	53	ASN	0	0.101	0.032	35.454	0.003	0.003	0.000	0.000	0.000	0.000
60	A	54	LYS	1	0.958	0.978	36.978	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	55	HIS	0	0.007	0.007	30.793	0.006	0.006	0.000	0.000	0.000	0.000
62	A	56	PHE	0	0.046	0.019	29.873	0.003	0.003	0.000	0.000	0.000	0.000
63	A	57	GLN	0	0.015	0.026	33.077	0.005	0.005	0.000	0.000	0.000	0.000
64	A	58	ASN	0	-0.049	-0.026	35.142	0.007	0.007	0.000	0.000	0.000	0.000
65	A	59	VAL	0	-0.034	-0.013	28.549	0.005	0.005	0.000	0.000	0.000	0.000
66	A	60	SER	0	-0.046	-0.045	30.564	0.008	0.008	0.000	0.000	0.000	0.000
67	A	61	GLN	0	-0.057	-0.015	30.818	0.011	0.011	0.000	0.000	0.000	0.000
68	A	62	GLN	0	0.000	0.004	34.536	0.010	0.010	0.000	0.000	0.000	0.000
69	A	63	SER	0	-0.027	-0.011	36.398	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	64	LEU	0	-0.023	-0.005	36.115	0.002	0.002	0.000	0.000	0.000	0.000
71	A	65	ASN	0	-0.009	-0.004	36.176	0.004	0.004	0.000	0.000	0.000	0.000
72	A	66	THR	0	0.006	-0.013	39.815	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	67	GLU	-1	-0.839	-0.919	41.988	0.008	0.008	0.000	0.000	0.000	0.000
74	A	68	PRO	0	-0.065	-0.015	36.346	0.004	0.004	0.000	0.000	0.000	0.000
75	A	69	ASN	0	-0.010	-0.026	36.531	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	70	GLU	-1	-0.959	-0.956	30.762	0.044	0.044	0.000	0.000	0.000	0.000
77	A	71	VAL	0	-0.018	-0.010	28.566	0.002	0.002	0.000	0.000	0.000	0.000
78	A	72	MET	0	0.002	-0.001	30.507	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	73	ILE	0	-0.033	-0.015	28.348	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	74	SER	0	-0.006	-0.008	28.488	0.001	0.001	0.000	0.000	0.000	0.000
81	A	75	LEU	0	-0.078	-0.037	28.729	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	76	GLY	0	0.020	0.011	29.253	0.005	0.005	0.000	0.000	0.000	0.000
83	A	77	VAL	0	-0.042	-0.022	30.381	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	78	ASN	0	-0.028	-0.020	32.158	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	79	THR	0	-0.041	-0.040	34.361	0.003	0.003	0.000	0.000	0.000	0.000
86	A	80	ASN	0	0.042	-0.002	38.089	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	81	GLU	-1	-0.836	-0.925	40.665	-0.028	-0.028	0.000	0.000	0.000	0.000
88	A	82	GLU	-1	-0.800	-0.874	36.445	-0.050	-0.050	0.000	0.000	0.000	0.000
89	A	83	VAL	0	-0.010	-0.004	37.217	0.000	0.000	0.000	0.000	0.000	0.000
90	A	84	ASP	-1	-0.818	-0.892	39.618	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	85	GLN	0	-0.083	-0.043	41.742	0.000	0.000	0.000	0.000	0.000	0.000
92	A	86	LEU	0	-0.005	-0.012	36.289	0.001	0.001	0.000	0.000	0.000	0.000
93	A	87	VAL	0	0.020	0.010	40.362	0.001	0.001	0.000	0.000	0.000	0.000
94	A	88	ASN	0	-0.030	-0.027	42.417	0.003	0.003	0.000	0.000	0.000	0.000
95	A	89	LYS	1	0.883	0.925	41.337	0.031	0.031	0.000	0.000	0.000	0.000
96	A	90	VAL	0	-0.011	0.001	39.426	0.000	0.000	0.000	0.000	0.000	0.000
97	A	91	LYS	1	0.793	0.891	42.115	0.015	0.015	0.000	0.000	0.000	0.000
98	A	92	GLU	-1	-0.880	-0.913	45.512	-0.025	-0.025	0.000	0.000	0.000	0.000
99	A	93	ALA	0	-0.050	-0.018	41.830	0.000	0.000	0.000	0.000	0.000	0.000
100	A	94	GLY	0	-0.014	-0.004	43.652	0.000	0.000	0.000	0.000	0.000	0.000
101	A	95	GLY	0	-0.005	0.004	42.128	0.002	0.002	0.000	0.000	0.000	0.000
102	A	96	ALA	0	-0.031	-0.012	42.684	0.001	0.001	0.000	0.000	0.000	0.000
103	A	97	VAL	0	0.000	-0.013	42.623	0.000	0.000	0.000	0.000	0.000	0.000
104	A	98	VAL	0	-0.036	-0.012	41.910	0.002	0.002	0.000	0.000	0.000	0.000
105	A	99	GLN	0	-0.062	-0.033	40.721	0.001	0.001	0.000	0.000	0.000	0.000
106	A	100	GLU	-1	-0.767	-0.891	42.710	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	101	PRO	0	-0.022	-0.011	42.479	0.001	0.001	0.000	0.000	0.000	0.000
108	A	102	THR	0	-0.017	-0.001	42.357	0.001	0.001	0.000	0.000	0.000	0.000
109	A	103	VAL	0	0.022	0.018	40.626	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	104	SER	0	-0.022	-0.023	39.816	0.004	0.004	0.000	0.000	0.000	0.000
111	A	105	GLN	0	-0.023	-0.022	36.392	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	106	GLY	0	0.001	0.007	36.232	0.000	0.000	0.000	0.000	0.000	0.000
113	A	107	PHE	0	0.000	0.007	31.669	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	108	TYR	0	-0.055	-0.036	37.110	0.004	0.004	0.000	0.000	0.000	0.000
115	A	109	GLY	0	0.033	0.007	37.248	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	110	ALA	0	0.022	0.024	38.068	0.002	0.002	0.000	0.000	0.000	0.000
117	A	111	MET	0	-0.037	0.000	37.256	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	112	PHE	0	0.001	-0.006	35.732	0.001	0.001	0.000	0.000	0.000	0.000
119	A	113	LYS	1	0.894	0.954	38.113	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	114	ASP	-1	-0.793	-0.875	35.892	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	115	LEU	0	-0.021	-0.026	38.806	0.002	0.002	0.000	0.000	0.000	0.000
122	A	116	ASP	-1	-0.875	-0.941	37.625	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	117	GLY	0	-0.004	0.010	39.158	0.003	0.003	0.000	0.000	0.000	0.000
124	A	118	HIS	1	0.795	0.888	34.058	0.007	0.007	0.000	0.000	0.000	0.000
125	A	119	HIS	0	0.040	0.018	35.224	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	120	PHE	0	0.022	0.005	31.175	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	121	ASN	0	0.038	0.016	32.645	0.003	0.003	0.000	0.000	0.000	0.000
128	A	122	PHE	0	0.005	0.013	33.297	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	123	LEU	0	-0.009	-0.017	30.877	0.005	0.005	0.000	0.000	0.000	0.000
130	A	124	VAL	0	0.019	0.021	33.099	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	125	CYS	0	-0.067	-0.024	30.127	0.000	0.000	0.000	0.000	0.000	0.000

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