FMO DATABASE

FMODB ID: 2N81R

Calculation Name: 4C92-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4C92

Chain ID: B

ChEMBL ID:

UniProt ID: P47017

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	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	105
LigandCharge	DLY=1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-793537.477494
FMO2-HF: Nuclear repulsion	750863.124924
FMO2-HF: Total energy	-42674.352569
FMO2-MP2: Total energy	-42799.046734

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(B:-9:SER)

Summations of interaction energy for fragment #1(B:-9:SER)

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.
-5.725	-1.667	0.993	-2.311	-2.74	0.009

Interaction energy analysis for fragmet #1(B:-9:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.001

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	B	-7	ASN	0	-0.048	-0.049	3.811	-1.470	1.026	-0.031	-1.234	-1.231	0.002
4	B	-6	LEU	0	0.061	0.032	6.330	-0.153	-0.153	0.000	0.000	0.000	0.000
5	B	-5	TYR	0	-0.029	-0.026	9.662	0.036	0.036	0.000	0.000	0.000	0.000
6	B	-4	PHE	0	-0.015	-0.033	8.321	0.174	0.174	0.000	0.000	0.000	0.000
7	B	-3	GLN	0	0.055	0.045	9.404	-0.158	-0.158	0.000	0.000	0.000	0.000
8	B	-2	GLY	0	0.018	0.018	11.649	-0.065	-0.065	0.000	0.000	0.000	0.000
9	B	-1	SER	0	-0.031	-0.021	12.418	0.053	0.053	0.000	0.000	0.000	0.000
10	B	0	GLY	0	0.077	0.049	14.592	0.053	0.053	0.000	0.000	0.000	0.000
11	B	1	SER	0	-0.033	-0.019	15.591	0.010	0.010	0.000	0.000	0.000	0.000
12	B	2	LEU	0	0.052	0.065	13.141	-0.031	-0.031	0.000	0.000	0.000	0.000
13	B	3	PHE	0	0.090	0.018	15.184	-0.015	-0.015	0.000	0.000	0.000	0.000
14	B	4	PHE	0	0.055	0.025	18.165	-0.019	-0.019	0.000	0.000	0.000	0.000
15	B	5	SER	0	-0.065	-0.067	13.835	-0.009	-0.009	0.000	0.000	0.000	0.000
16	B	6	PHE	0	-0.031	-0.008	15.359	-0.012	-0.012	0.000	0.000	0.000	0.000
17	B	7	PHE	0	0.051	0.007	16.424	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	8	LYS	1	0.822	0.932	17.312	0.327	0.327	0.000	0.000	0.000	0.000
19	B	9	THR	0	-0.020	-0.008	14.694	-0.032	-0.032	0.000	0.000	0.000	0.000
20	B	10	LEU	0	-0.057	-0.025	17.524	0.012	0.012	0.000	0.000	0.000	0.000
21	B	11	VAL	0	-0.062	-0.025	20.718	0.019	0.019	0.000	0.000	0.000	0.000
22	B	12	ASP	-1	-0.896	-0.964	22.802	-0.164	-0.164	0.000	0.000	0.000	0.000
23	B	13	GLN	0	-0.072	-0.024	21.855	0.021	0.021	0.000	0.000	0.000	0.000
24	B	14	GLU	-1	-0.896	-0.941	25.217	-0.047	-0.047	0.000	0.000	0.000	0.000
25	B	15	VAL	0	-0.026	-0.016	25.055	0.005	0.005	0.000	0.000	0.000	0.000
26	B	16	VAL	0	0.002	-0.007	28.062	0.000	0.000	0.000	0.000	0.000	0.000
27	B	17	VAL	0	-0.025	-0.002	29.064	0.003	0.003	0.000	0.000	0.000	0.000
28	B	18	GLU	-1	-0.724	-0.823	31.218	-0.005	-0.005	0.000	0.000	0.000	0.000
29	B	19	LEU	0	0.006	0.010	32.724	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	20	LYS	1	0.816	0.867	31.862	0.026	0.026	0.000	0.000	0.000	0.000
31	B	21	ASN	0	-0.061	-0.050	36.671	0.001	0.001	0.000	0.000	0.000	0.000
32	B	22	ASP	-1	-0.802	-0.872	38.207	-0.006	-0.006	0.000	0.000	0.000	0.000
33	B	23	ILE	0	-0.049	0.008	38.462	0.000	0.000	0.000	0.000	0.000	0.000
34	B	24	GLU	-1	-0.880	-0.953	34.958	-0.018	-0.018	0.000	0.000	0.000	0.000
35	B	25	ILE	0	-0.050	-0.048	34.620	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	26	LYS	1	0.898	0.952	32.881	0.036	0.036	0.000	0.000	0.000	0.000
37	B	27	GLY	0	0.031	0.002	31.714	0.000	0.000	0.000	0.000	0.000	0.000
38	B	28	THR	0	-0.009	0.015	28.339	0.000	0.000	0.000	0.000	0.000	0.000
39	B	29	LEU	0	-0.030	0.005	23.322	0.001	0.001	0.000	0.000	0.000	0.000
40	B	30	GLN	0	0.020	0.022	26.636	-0.017	-0.017	0.000	0.000	0.000	0.000
41	B	31	SER	0	-0.052	-0.044	25.689	-0.011	-0.011	0.000	0.000	0.000	0.000
42	B	32	VAL	0	0.036	0.021	21.807	0.012	0.012	0.000	0.000	0.000	0.000
43	B	33	ASP	-1	-0.775	-0.874	24.573	-0.140	-0.140	0.000	0.000	0.000	0.000
44	B	34	GLN	0	0.018	-0.001	22.653	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	35	PHE	0	-0.074	-0.034	23.700	0.008	0.008	0.000	0.000	0.000	0.000
46	B	36	LEU	0	-0.035	-0.019	21.495	0.015	0.015	0.000	0.000	0.000	0.000
47	B	37	ASN	0	-0.059	-0.042	25.477	0.024	0.024	0.000	0.000	0.000	0.000
48	B	38	LEU	0	0.004	0.005	25.749	-0.013	-0.013	0.000	0.000	0.000	0.000
49	B	39	LYS	1	0.881	0.936	28.826	0.129	0.129	0.000	0.000	0.000	0.000
50	B	40	LEU	0	0.032	0.024	29.378	-0.007	-0.007	0.000	0.000	0.000	0.000
51	B	41	ASP	-1	-0.782	-0.906	31.302	-0.097	-0.097	0.000	0.000	0.000	0.000
52	B	42	ASN	0	-0.059	-0.038	33.184	0.007	0.007	0.000	0.000	0.000	0.000
53	B	43	ILE	0	-0.026	-0.011	34.590	0.002	0.002	0.000	0.000	0.000	0.000
54	B	44	SER	0	-0.009	0.001	36.593	0.003	0.003	0.000	0.000	0.000	0.000
55	B	45	CYS	0	-0.022	-0.004	37.472	-0.002	-0.002	0.000	0.000	0.000	0.000
56	B	46	THR	0	0.018	0.018	38.982	0.001	0.001	0.000	0.000	0.000	0.000
57	B	47	ASP	-1	-0.882	-0.944	41.498	-0.027	-0.027	0.000	0.000	0.000	0.000
58	B	48	GLU	-1	-0.913	-0.970	43.987	-0.018	-0.018	0.000	0.000	0.000	0.000
59	B	49	LYS	1	0.944	0.958	46.599	0.011	0.011	0.000	0.000	0.000	0.000
60	B	50	LYS	1	0.873	0.947	46.209	0.022	0.022	0.000	0.000	0.000	0.000
61	B	51	TYR	0	0.011	0.006	43.988	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	52	PRO	0	0.023	0.031	47.795	0.001	0.001	0.000	0.000	0.000	0.000
63	B	53	HIS	0	0.111	0.053	44.221	-0.002	-0.002	0.000	0.000	0.000	0.000
64	B	54	LEU	0	-0.029	-0.018	44.981	0.000	0.000	0.000	0.000	0.000	0.000
65	B	55	GLY	0	0.038	0.017	44.796	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	56	SER	0	-0.026	-0.015	45.138	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	57	VAL	0	0.003	0.009	40.073	-0.004	-0.004	0.000	0.000	0.000	0.000
68	B	58	ARG	1	0.882	0.934	38.672	0.055	0.055	0.000	0.000	0.000	0.000
69	B	59	ASN	0	0.021	0.005	35.089	0.002	0.002	0.000	0.000	0.000	0.000
70	B	60	ILE	0	-0.020	0.010	35.026	0.002	0.002	0.000	0.000	0.000	0.000
71	B	61	PHE	0	-0.010	-0.005	31.728	-0.005	-0.005	0.000	0.000	0.000	0.000
72	B	62	ILE	0	0.010	0.006	31.922	0.006	0.006	0.000	0.000	0.000	0.000
73	B	63	ARG	1	0.954	0.984	31.801	0.059	0.059	0.000	0.000	0.000	0.000
74	B	64	GLY	0	0.118	0.055	29.323	0.006	0.006	0.000	0.000	0.000	0.000
75	B	65	SER	0	0.000	-0.009	30.138	0.004	0.004	0.000	0.000	0.000	0.000
76	B	66	THR	0	-0.092	-0.061	32.081	0.007	0.007	0.000	0.000	0.000	0.000
77	B	67	VAL	0	0.042	0.035	28.895	0.004	0.004	0.000	0.000	0.000	0.000
78	B	68	ARG	1	0.680	0.829	31.273	0.008	0.008	0.000	0.000	0.000	0.000
79	B	69	TYR	0	-0.003	0.000	28.536	0.007	0.007	0.000	0.000	0.000	0.000
80	B	70	VAL	0	0.030	0.005	25.487	-0.007	-0.007	0.000	0.000	0.000	0.000
81	B	71	TYR	0	-0.064	-0.037	25.820	0.008	0.008	0.000	0.000	0.000	0.000
82	B	72	LEU	0	0.006	-0.009	21.233	-0.011	-0.011	0.000	0.000	0.000	0.000
83	B	73	ASN	0	0.013	-0.009	23.953	0.017	0.017	0.000	0.000	0.000	0.000
84	B	74	LYS	1	0.928	0.957	16.967	-0.042	-0.042	0.000	0.000	0.000	0.000
85	B	75	ASN	0	-0.048	-0.048	19.393	0.010	0.010	0.000	0.000	0.000	0.000
86	B	76	MET	0	0.024	0.044	19.214	-0.010	-0.010	0.000	0.000	0.000	0.000
87	B	77	VAL	0	0.031	0.027	15.141	-0.018	-0.018	0.000	0.000	0.000	0.000
88	B	78	ASP	-1	-0.791	-0.878	10.486	0.062	0.062	0.000	0.000	0.000	0.000
89	B	79	THR	0	0.029	-0.016	12.299	0.026	0.026	0.000	0.000	0.000	0.000
90	B	80	ASN	0	-0.074	-0.037	9.551	0.114	0.114	0.000	0.000	0.000	0.000
91	B	81	LEU	0	0.055	0.029	6.384	0.239	0.239	0.000	0.000	0.000	0.000
92	B	82	LEU	0	0.042	0.043	8.834	0.118	0.118	0.000	0.000	0.000	0.000
93	B	83	GLN	0	-0.011	0.010	11.772	0.070	0.070	0.000	0.000	0.000	0.000
94	B	84	ASP	-1	-0.869	-0.914	5.576	3.539	3.535	-0.001	-0.001	0.006	0.000
95	B	85	ALA	0	0.034	0.012	8.499	0.063	0.063	0.000	0.000	0.000	0.000
96	B	86	THR	0	0.017	-0.005	9.521	-0.133	-0.133	0.000	0.000	0.000	0.000
97	B	87	ARG	1	0.882	0.952	9.753	-0.847	-0.847	0.000	0.000	0.000	0.000
98	B	88	ARG	1	0.844	0.919	2.473	-7.093	-5.527	1.025	-1.076	-1.515	0.007
99	B	89	GLU	-1	-0.888	-0.948	9.955	-0.122	-0.122	0.000	0.000	0.000	0.000
100	B	90	VAL	0	-0.023	-0.010	13.466	-0.041	-0.041	0.000	0.000	0.000	0.000
101	B	91	MET	0	-0.068	-0.041	10.522	-0.064	-0.064	0.000	0.000	0.000	0.000
102	B	92	THR	0	-0.061	-0.048	12.449	-0.054	-0.054	0.000	0.000	0.000	0.000
103	B	93	GLU	-1	-0.856	-0.925	14.955	-0.090	-0.090	0.000	0.000	0.000	0.000
104	B	94	ARG	1	0.887	0.978	16.171	-0.133	-0.133	0.000	0.000	0.000	0.000
105	B	95	DLY	1	0.893	0.941	17.792	0.060	0.060	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:-9:SER)