FMO DATABASE

FMODB ID: VQK81

Calculation Name: 3R0P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3R0P

Chain ID: A

ChEMBL ID:

UniProt ID: D8VN48

Base Structure: X-ray

Registration Date: 2023-09-21

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	125
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1002625.950663
FMO2-HF: Nuclear repulsion	955683.132599
FMO2-HF: Total energy	-46942.818064
FMO2-MP2: Total energy	-47079.894127

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.
-0.629	1.659	0.036	-1.095	-1.228	0.001

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 : 0.012 / q_NPA : -0.013

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	0.030	0.021	3.873	-1.579	0.055	-0.018	-0.833	-0.782	0.000
4	A	6	ILE	0	-0.005	-0.004	6.343	0.257	0.257	0.000	0.000	0.000	0.000
5	A	7	ILE	0	-0.036	-0.010	9.786	-0.292	-0.292	0.000	0.000	0.000	0.000
6	A	8	HIS	0	0.002	-0.007	12.515	0.054	0.054	0.000	0.000	0.000	0.000
7	A	9	SER	0	0.010	-0.020	15.778	-0.098	-0.098	0.000	0.000	0.000	0.000
8	A	10	ASP	-1	-0.882	-0.931	19.035	0.259	0.259	0.000	0.000	0.000	0.000
9	A	11	ASN	0	-0.062	-0.021	22.318	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.007	-0.003	21.274	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	13	PRO	0	-0.006	-0.005	23.178	0.010	0.010	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.043	0.028	21.770	0.048	0.048	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.001	-0.001	18.552	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	16	ILE	0	-0.031	-0.011	20.095	0.053	0.053	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.037	0.012	21.486	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	18	THR	0	-0.036	-0.020	17.830	0.008	0.008	0.000	0.000	0.000	0.000
17	A	19	TYR	0	-0.019	-0.008	15.608	0.117	0.117	0.000	0.000	0.000	0.000
18	A	20	SER	0	0.000	-0.005	13.450	0.085	0.085	0.000	0.000	0.000	0.000
19	A	21	GLN	0	0.001	0.002	15.575	0.015	0.015	0.000	0.000	0.000	0.000
20	A	22	ALA	0	0.041	0.020	13.849	-0.066	-0.066	0.000	0.000	0.000	0.000
21	A	23	VAL	0	-0.037	-0.006	7.391	0.192	0.192	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.908	0.968	8.086	0.421	0.421	0.000	0.000	0.000	0.000
23	A	25	VAL	0	-0.005	-0.020	3.566	-0.058	0.596	0.054	-0.262	-0.446	0.001
24	A	26	ASN	0	-0.006	-0.006	5.120	-0.630	-0.630	0.000	0.000	0.000	0.000
25	A	27	ASN	0	0.014	-0.007	6.938	0.299	0.299	0.000	0.000	0.000	0.000
26	A	28	THR	0	0.002	0.030	9.106	0.144	0.144	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.019	-0.024	9.721	0.159	0.159	0.000	0.000	0.000	0.000
28	A	30	TYR	0	-0.008	0.000	8.583	-0.096	-0.096	0.000	0.000	0.000	0.000
29	A	31	LEU	0	0.003	-0.010	12.800	0.086	0.086	0.000	0.000	0.000	0.000
30	A	32	SER	0	-0.010	-0.031	16.009	0.041	0.041	0.000	0.000	0.000	0.000
31	A	33	GLY	0	0.002	0.013	17.472	-0.083	-0.083	0.000	0.000	0.000	0.000
32	A	34	GLN	0	-0.016	-0.013	20.661	-0.036	-0.036	0.000	0.000	0.000	0.000
33	A	35	ILE	0	0.053	0.025	23.734	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	36	PRO	0	-0.013	-0.004	27.463	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.039	-0.016	26.667	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	38	ASP	-1	-0.716	-0.838	29.031	0.185	0.185	0.000	0.000	0.000	0.000
37	A	39	PRO	0	-0.044	-0.029	25.956	0.013	0.013	0.000	0.000	0.000	0.000
38	A	40	VAL	0	-0.033	-0.005	27.904	0.008	0.008	0.000	0.000	0.000	0.000
39	A	41	THR	0	-0.047	-0.055	30.643	0.005	0.005	0.000	0.000	0.000	0.000
40	A	42	MET	0	-0.027	0.012	25.615	0.010	0.010	0.000	0.000	0.000	0.000
41	A	43	GLN	0	0.009	0.019	30.360	0.021	0.021	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.027	-0.011	31.302	0.002	0.002	0.000	0.000	0.000	0.000
43	A	45	VAL	0	-0.031	-0.013	33.098	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.936	-0.966	35.599	0.137	0.137	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.000	-0.010	39.237	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.848	-0.920	39.192	0.133	0.133	0.000	0.000	0.000	0.000
47	A	49	PHE	0	0.052	0.009	33.777	0.008	0.008	0.000	0.000	0.000	0.000
48	A	50	ALA	0	0.024	0.011	35.768	0.009	0.009	0.000	0.000	0.000	0.000
49	A	51	VAL	0	0.006	0.006	35.701	0.003	0.003	0.000	0.000	0.000	0.000
50	A	52	GLN	0	0.027	0.001	33.660	0.022	0.022	0.000	0.000	0.000	0.000
51	A	53	ALA	0	0.024	0.005	31.459	0.017	0.017	0.000	0.000	0.000	0.000
52	A	54	HIS	0	0.011	0.014	30.702	0.010	0.010	0.000	0.000	0.000	0.000
53	A	55	GLN	0	-0.013	0.010	28.663	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	56	VAL	0	0.002	0.012	26.122	0.014	0.014	0.000	0.000	0.000	0.000
55	A	57	PHE	0	0.026	-0.005	26.025	0.021	0.021	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.895	0.945	26.218	-0.150	-0.150	0.000	0.000	0.000	0.000
57	A	59	ASN	0	0.018	0.011	24.546	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	60	LEU	0	0.013	0.003	21.015	0.016	0.016	0.000	0.000	0.000	0.000
59	A	61	ARG	1	0.830	0.896	21.248	-0.074	-0.074	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.052	0.039	21.541	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	63	VAL	0	-0.009	0.003	16.958	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	64	CYS	0	-0.079	-0.044	17.009	0.011	0.011	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.798	-0.881	17.359	0.018	0.018	0.000	0.000	0.000	0.000
64	A	66	ALA	0	0.006	0.013	15.913	-0.063	-0.063	0.000	0.000	0.000	0.000
65	A	67	ALA	0	-0.039	-0.010	13.084	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	68	GLY	0	-0.054	-0.023	13.226	-0.148	-0.148	0.000	0.000	0.000	0.000
67	A	69	GLY	0	-0.006	-0.007	15.478	-0.079	-0.079	0.000	0.000	0.000	0.000
68	A	70	GLY	0	-0.008	-0.013	18.168	0.027	0.027	0.000	0.000	0.000	0.000
69	A	71	LEU	0	0.027	-0.005	20.711	0.009	0.009	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.771	0.891	23.067	0.021	0.021	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.771	-0.877	18.249	-0.106	-0.106	0.000	0.000	0.000	0.000
72	A	74	ILE	0	-0.043	-0.023	18.588	0.021	0.021	0.000	0.000	0.000	0.000
73	A	75	VAL	0	-0.006	0.003	16.764	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.813	0.900	18.784	-0.389	-0.389	0.000	0.000	0.000	0.000
75	A	77	LEU	0	0.021	0.014	19.954	0.040	0.040	0.000	0.000	0.000	0.000
76	A	78	ASN	0	-0.061	-0.044	20.517	-0.078	-0.078	0.000	0.000	0.000	0.000
77	A	79	VAL	0	0.016	0.000	23.814	0.004	0.004	0.000	0.000	0.000	0.000
78	A	80	TYR	0	-0.049	-0.044	22.236	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	81	LEU	0	0.005	0.004	28.853	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	82	THR	0	0.012	0.008	32.523	0.001	0.001	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.811	-0.906	35.101	0.150	0.150	0.000	0.000	0.000	0.000
82	A	84	LEU	0	0.005	-0.004	33.396	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	85	ALA	0	-0.015	0.003	37.037	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	86	ASN	0	-0.028	-0.021	36.910	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	87	PHE	0	-0.005	-0.013	30.957	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	88	PRO	0	-0.030	-0.024	35.704	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	89	ILE	0	0.086	0.050	36.700	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	90	VAL	0	0.004	0.010	30.912	0.000	0.000	0.000	0.000	0.000	0.000
89	A	91	ASN	0	-0.005	0.003	32.808	0.005	0.005	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.923	-0.951	34.604	0.080	0.080	0.000	0.000	0.000	0.000
91	A	93	VAL	0	-0.012	-0.003	32.145	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	94	MET	0	-0.009	0.004	27.488	0.003	0.003	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.008	0.000	31.317	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	96	GLN	0	-0.023	-0.012	33.772	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	97	TYR	0	-0.072	-0.044	28.472	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	98	PHE	0	-0.040	-0.014	24.044	0.000	0.000	0.000	0.000	0.000	0.000
97	A	99	GLN	0	-0.006	-0.013	28.889	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.022	0.034	29.120	0.003	0.003	0.000	0.000	0.000	0.000
99	A	101	PRO	0	-0.033	-0.021	26.255	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	102	TYR	0	0.052	0.015	26.894	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	103	PRO	0	0.003	0.020	23.253	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.005	0.011	22.797	0.000	0.000	0.000	0.000	0.000	0.000
103	A	105	ARG	1	0.838	0.886	23.925	-0.128	-0.128	0.000	0.000	0.000	0.000
104	A	106	ALA	0	-0.024	-0.003	25.175	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.000	-0.004	26.933	0.011	0.011	0.000	0.000	0.000	0.000
106	A	108	ILE	0	-0.013	-0.002	27.294	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	109	GLY	0	0.025	0.023	30.506	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	110	ILE	0	-0.042	-0.027	29.219	0.010	0.010	0.000	0.000	0.000	0.000
109	A	111	ASN	0	0.014	0.003	32.659	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	112	GLN	0	-0.027	-0.020	32.103	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	113	LEU	0	0.010	0.018	28.144	0.021	0.021	0.000	0.000	0.000	0.000
112	A	114	PRO	0	0.054	0.023	25.985	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.827	0.892	29.198	-0.318	-0.318	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.009	0.019	32.173	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	117	SER	0	-0.006	-0.008	30.671	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	118	LEU	0	0.015	0.005	32.903	0.004	0.004	0.000	0.000	0.000	0.000
117	A	119	ILE	0	-0.028	-0.023	29.411	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.863	-0.943	23.869	0.485	0.485	0.000	0.000	0.000	0.000
119	A	121	ALA	0	-0.026	-0.017	24.614	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.768	-0.842	19.228	0.612	0.612	0.000	0.000	0.000	0.000
121	A	123	GLY	0	0.044	0.012	18.363	-0.085	-0.085	0.000	0.000	0.000	0.000
122	A	124	ILE	0	-0.048	-0.015	13.587	0.124	0.124	0.000	0.000	0.000	0.000
123	A	125	MET	0	-0.002	0.009	14.859	-0.118	-0.118	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.023	-0.017	13.123	0.075	0.075	0.000	0.000	0.000	0.000
125	A	127	ILE	0	-0.006	0.015	12.577	-0.099	-0.099	0.000	0.000	0.000	0.000

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