FMO DATABASE

FMODB ID: V5RG1

Calculation Name: 3NWH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NWH

Chain ID: A

ChEMBL ID:

UniProt ID: Q10589

Base Structure: X-ray

Registration Date: 2023-06-21

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

Total energy (hartree)

FMO2-HF: Electronic energy	-480760.687572
FMO2-HF: Nuclear repulsion	438624.666442
FMO2-HF: Total energy	-42136.021131
FMO2-MP2: Total energy	-42255.039014

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:48:ALA)

Summations of interaction energy for fragment #1(A:48:ALA)

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.
-6.174	-2.987	1.998	-2.425	-2.76	-0.009

Interaction energy analysis for fragmet #1(A:48:ALA)

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 : 0.015

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	50	SER	0	0.013	-0.012	3.836	-2.225	-1.266	0.000	-0.429	-0.530	0.003
4	A	51	GLU	-1	-0.946	-0.962	2.337	-4.030	-1.955	1.997	-1.971	-2.101	-0.012
5	A	52	ALA	0	0.090	0.054	4.051	0.064	0.217	0.001	-0.025	-0.129	0.000
6	A	53	CYS	0	0.006	-0.016	6.467	0.251	0.251	0.000	0.000	0.000	0.000
7	A	54	ARG	1	0.932	0.985	7.036	-0.065	-0.065	0.000	0.000	0.000	0.000
8	A	55	ASP	-1	-0.836	-0.916	7.921	-0.494	-0.494	0.000	0.000	0.000	0.000
9	A	56	GLY	0	0.008	0.008	9.717	0.055	0.055	0.000	0.000	0.000	0.000
10	A	57	LEU	0	-0.004	-0.016	11.638	0.057	0.057	0.000	0.000	0.000	0.000
11	A	58	ARG	1	0.847	0.917	10.072	0.226	0.226	0.000	0.000	0.000	0.000
12	A	59	ALA	0	0.058	0.042	13.947	0.017	0.017	0.000	0.000	0.000	0.000
13	A	60	VAL	0	0.007	0.011	15.888	0.020	0.020	0.000	0.000	0.000	0.000
14	A	61	MET	0	-0.054	-0.032	17.372	0.014	0.014	0.000	0.000	0.000	0.000
15	A	62	GLU	-1	-0.868	-0.922	18.145	-0.055	-0.055	0.000	0.000	0.000	0.000
16	A	63	CYS	0	-0.043	-0.026	19.805	0.002	0.002	0.000	0.000	0.000	0.000
17	A	64	ARG	1	0.926	0.964	21.749	0.022	0.022	0.000	0.000	0.000	0.000
18	A	65	ASN	0	-0.033	-0.029	21.714	0.002	0.002	0.000	0.000	0.000	0.000
19	A	66	VAL	0	0.063	0.037	23.630	0.004	0.004	0.000	0.000	0.000	0.000
20	A	67	THR	0	-0.066	-0.037	25.817	0.005	0.005	0.000	0.000	0.000	0.000
21	A	68	HIS	0	-0.029	-0.018	26.996	0.007	0.007	0.000	0.000	0.000	0.000
22	A	69	LEU	0	0.033	0.024	28.829	0.002	0.002	0.000	0.000	0.000	0.000
23	A	70	LEU	0	0.031	0.026	30.212	0.001	0.001	0.000	0.000	0.000	0.000
24	A	71	GLN	0	0.003	-0.011	31.878	0.004	0.004	0.000	0.000	0.000	0.000
25	A	72	GLN	0	-0.021	-0.004	32.254	0.001	0.001	0.000	0.000	0.000	0.000
26	A	73	GLU	-1	-0.879	-0.947	34.278	-0.028	-0.028	0.000	0.000	0.000	0.000
27	A	74	LEU	0	-0.074	-0.039	35.281	0.000	0.000	0.000	0.000	0.000	0.000
28	A	75	THR	0	-0.040	-0.018	38.055	0.002	0.002	0.000	0.000	0.000	0.000
29	A	76	GLU	-1	-0.865	-0.927	39.459	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	77	ALA	0	-0.052	-0.035	40.444	0.000	0.000	0.000	0.000	0.000	0.000
31	A	78	GLN	0	-0.045	-0.022	42.219	0.001	0.001	0.000	0.000	0.000	0.000
32	A	79	LYS	1	0.965	0.997	43.948	0.013	0.013	0.000	0.000	0.000	0.000
33	A	80	GLY	0	-0.006	-0.004	45.065	0.001	0.001	0.000	0.000	0.000	0.000
34	A	81	PHE	0	-0.038	-0.031	44.832	0.000	0.000	0.000	0.000	0.000	0.000
35	A	82	GLN	0	0.006	0.011	47.249	0.001	0.001	0.000	0.000	0.000	0.000
36	A	83	ASP	-1	-0.863	-0.937	49.798	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	84	VAL	0	-0.059	-0.032	50.889	0.000	0.000	0.000	0.000	0.000	0.000
38	A	85	GLU	-1	-0.924	-0.956	52.897	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	86	ALA	0	-0.020	0.000	54.469	0.001	0.001	0.000	0.000	0.000	0.000
40	A	87	GLN	0	-0.007	-0.031	53.405	0.001	0.001	0.000	0.000	0.000	0.000
41	A	88	ALA	0	0.010	0.012	57.047	0.000	0.000	0.000	0.000	0.000	0.000
42	A	89	ALA	0	-0.015	0.011	58.951	0.000	0.000	0.000	0.000	0.000	0.000
43	A	90	THR	0	0.004	-0.005	60.150	0.001	0.001	0.000	0.000	0.000	0.000
44	A	91	CYS	0	-0.042	-0.036	60.257	0.000	0.000	0.000	0.000	0.000	0.000
45	A	92	ASN	0	0.026	0.015	62.898	0.000	0.000	0.000	0.000	0.000	0.000
46	A	93	HIS	0	0.009	0.012	64.981	0.000	0.000	0.000	0.000	0.000	0.000
47	A	94	THR	0	-0.002	0.003	65.477	0.000	0.000	0.000	0.000	0.000	0.000
48	A	95	VAL	0	-0.007	-0.012	66.913	0.000	0.000	0.000	0.000	0.000	0.000
49	A	96	MET	0	-0.005	-0.006	68.748	0.000	0.000	0.000	0.000	0.000	0.000
50	A	97	ALA	0	-0.012	0.000	70.524	0.000	0.000	0.000	0.000	0.000	0.000
51	A	98	LEU	0	-0.010	-0.018	69.917	0.000	0.000	0.000	0.000	0.000	0.000
52	A	99	MET	0	-0.040	-0.012	72.737	0.000	0.000	0.000	0.000	0.000	0.000
53	A	100	ALA	0	0.034	0.029	74.997	0.000	0.000	0.000	0.000	0.000	0.000
54	A	101	SER	0	-0.027	-0.030	76.214	0.000	0.000	0.000	0.000	0.000	0.000
55	A	102	LEU	0	-0.002	0.009	77.313	0.000	0.000	0.000	0.000	0.000	0.000
56	A	103	ASP	-1	-0.892	-0.950	79.029	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	104	ALA	0	-0.031	-0.017	80.941	0.000	0.000	0.000	0.000	0.000	0.000
58	A	105	GLU	-1	-0.924	-0.942	81.727	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	106	LYS	1	0.915	0.948	80.590	0.009	0.009	0.000	0.000	0.000	0.000
60	A	107	ALA	0	0.025	0.031	85.277	0.000	0.000	0.000	0.000	0.000	0.000
61	A	108	GLN	0	-0.060	-0.063	85.469	0.000	0.000	0.000	0.000	0.000	0.000
62	A	109	GLY	0	-0.008	-0.004	87.383	0.000	0.000	0.000	0.000	0.000	0.000
63	A	110	GLN	0	-0.036	-0.019	88.891	0.000	0.000	0.000	0.000	0.000	0.000
64	A	111	LYS	1	0.949	0.987	90.981	0.005	0.005	0.000	0.000	0.000	0.000
65	A	112	LYS	1	0.931	0.958	90.522	0.005	0.005	0.000	0.000	0.000	0.000
66	A	113	VAL	0	0.046	0.030	92.823	0.000	0.000	0.000	0.000	0.000	0.000
67	A	114	GLU	-1	-0.862	-0.935	95.185	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	115	GLU	-1	-0.998	-0.991	96.757	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	116	LEU	0	-0.038	-0.025	96.213	0.000	0.000	0.000	0.000	0.000	0.000
70	A	117	GLU	-1	-0.947	-0.977	98.093	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	118	GLY	0	-0.012	-0.005	100.978	0.000	0.000	0.000	0.000	0.000	0.000
72	A	119	GLU	-1	-0.945	-0.991	102.596	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	120	ILE	0	-0.004	0.008	101.618	0.000	0.000	0.000	0.000	0.000	0.000
74	A	121	THR	0	-0.001	0.007	105.216	0.000	0.000	0.000	0.000	0.000	0.000
75	A	122	THR	0	-0.055	-0.021	107.350	0.000	0.000	0.000	0.000	0.000	0.000
76	A	123	LEU	0	0.003	-0.010	106.217	0.000	0.000	0.000	0.000	0.000	0.000
77	A	124	ASN	0	-0.006	0.003	107.601	0.000	0.000	0.000	0.000	0.000	0.000
78	A	125	HIS	0	-0.008	-0.003	111.139	0.000	0.000	0.000	0.000	0.000	0.000
79	A	126	LYS	1	1.008	0.999	111.368	0.004	0.004	0.000	0.000	0.000	0.000
80	A	127	LEU	0	-0.003	0.013	112.756	0.000	0.000	0.000	0.000	0.000	0.000
81	A	128	GLN	0	-0.029	-0.022	114.207	0.000	0.000	0.000	0.000	0.000	0.000
82	A	129	ASP	-1	-0.905	-0.942	117.284	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	130	ALA	0	-0.014	-0.020	118.111	0.000	0.000	0.000	0.000	0.000	0.000
84	A	131	SER	0	-0.030	-0.025	117.909	0.000	0.000	0.000	0.000	0.000	0.000
85	A	132	ALA	0	0.027	0.024	120.595	0.000	0.000	0.000	0.000	0.000	0.000
86	A	133	GLU	-1	-0.884	-0.950	122.937	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	134	VAL	0	-0.020	-0.014	122.072	0.000	0.000	0.000	0.000	0.000	0.000
88	A	135	GLU	-1	-0.987	-1.003	123.122	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	136	ARG	1	0.853	0.935	126.841	0.003	0.003	0.000	0.000	0.000	0.000
90	A	137	LEU	0	0.024	0.002	127.145	0.000	0.000	0.000	0.000	0.000	0.000
91	A	138	ARG	1	0.991	1.008	125.157	0.004	0.004	0.000	0.000	0.000	0.000
92	A	139	ARG	1	0.920	0.970	128.364	0.003	0.003	0.000	0.000	0.000	0.000
93	A	140	GLU	-1	-0.921	-0.960	132.980	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	141	ASN	0	0.016	-0.002	133.100	0.000	0.000	0.000	0.000	0.000	0.000
95	A	142	GLN	0	-0.040	-0.002	133.975	0.000	0.000	0.000	0.000	0.000	0.000
96	A	143	VAL	0	0.007	-0.009	136.786	0.000	0.000	0.000	0.000	0.000	0.000
97	A	144	LEU	0	-0.011	-0.009	137.397	0.000	0.000	0.000	0.000	0.000	0.000
98	A	145	SER	0	0.003	-0.009	138.198	0.000	0.000	0.000	0.000	0.000	0.000
99	A	146	VAL	0	0.007	0.007	140.608	0.000	0.000	0.000	0.000	0.000	0.000
100	A	147	ARG	1	0.937	0.979	142.026	0.003	0.003	0.000	0.000	0.000	0.000
101	A	148	ILE	0	-0.028	-0.007	142.235	0.000	0.000	0.000	0.000	0.000	0.000
102	A	149	ALA	0	-0.064	-0.036	144.908	0.000	0.000	0.000	0.000	0.000	0.000
103	A	150	ASP	-1	-0.886	-0.944	146.672	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	151	LYS	1	0.883	0.950	147.992	0.002	0.002	0.000	0.000	0.000	0.000
105	A	152	LYS	1	0.944	0.986	146.659	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:48:ALA)