FMO DATABASE

FMODB ID: G6N21

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

Total energy (hartree)

FMO2-HF: Electronic energy	-481416.331739
FMO2-HF: Nuclear repulsion	439278.687487
FMO2-HF: Total energy	-42137.644252
FMO2-MP2: Total energy	-42256.650543

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.
-8.484	-3.449	3.963	-4.294	-4.703	-0.028

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 : 0.085 / q_NPA : 0.033

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	0.026	0.002	3.885	-1.896	-0.660	-0.003	-0.575	-0.658	0.002
4	A	51	GLU	-1	-0.939	-0.959	2.228	-7.430	-3.781	3.966	-3.687	-3.928	-0.030
5	A	52	ALA	0	0.069	0.027	4.297	0.405	0.555	0.000	-0.032	-0.117	0.000
6	A	53	CYS	0	-0.010	-0.007	6.617	0.233	0.233	0.000	0.000	0.000	0.000
7	A	54	ARG	1	0.942	0.985	7.156	0.147	0.147	0.000	0.000	0.000	0.000
8	A	55	ASP	-1	-0.774	-0.898	8.354	-0.514	-0.514	0.000	0.000	0.000	0.000
9	A	56	GLY	0	0.026	0.022	10.172	0.073	0.073	0.000	0.000	0.000	0.000
10	A	57	LEU	0	-0.025	-0.023	12.126	0.063	0.063	0.000	0.000	0.000	0.000
11	A	58	ARG	1	0.815	0.900	10.143	0.422	0.422	0.000	0.000	0.000	0.000
12	A	59	ALA	0	0.049	0.033	14.212	0.028	0.028	0.000	0.000	0.000	0.000
13	A	60	VAL	0	0.006	0.004	16.119	0.029	0.029	0.000	0.000	0.000	0.000
14	A	61	MET	0	-0.035	-0.007	17.629	0.025	0.025	0.000	0.000	0.000	0.000
15	A	62	GLU	-1	-0.838	-0.904	18.480	-0.104	-0.104	0.000	0.000	0.000	0.000
16	A	63	CYS	0	-0.031	-0.021	19.756	0.007	0.007	0.000	0.000	0.000	0.000
17	A	64	ARG	1	0.907	0.959	21.439	0.054	0.054	0.000	0.000	0.000	0.000
18	A	65	ASN	0	-0.029	-0.020	21.654	0.019	0.019	0.000	0.000	0.000	0.000
19	A	66	VAL	0	0.019	0.008	23.820	0.006	0.006	0.000	0.000	0.000	0.000
20	A	67	THR	0	-0.038	-0.038	26.143	0.008	0.008	0.000	0.000	0.000	0.000
21	A	68	HIS	0	-0.033	-0.032	26.878	0.008	0.008	0.000	0.000	0.000	0.000
22	A	69	LEU	0	0.013	0.026	28.981	0.005	0.005	0.000	0.000	0.000	0.000
23	A	70	LEU	0	0.022	0.008	30.352	0.003	0.003	0.000	0.000	0.000	0.000
24	A	71	GLN	0	0.016	0.003	31.963	0.004	0.004	0.000	0.000	0.000	0.000
25	A	72	GLN	0	-0.041	-0.008	31.746	0.005	0.005	0.000	0.000	0.000	0.000
26	A	73	GLU	-1	-0.897	-0.949	34.001	-0.048	-0.048	0.000	0.000	0.000	0.000
27	A	74	LEU	0	-0.050	-0.030	35.280	0.002	0.002	0.000	0.000	0.000	0.000
28	A	75	THR	0	-0.029	-0.016	38.177	0.003	0.003	0.000	0.000	0.000	0.000
29	A	76	GLU	-1	-0.816	-0.896	39.772	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	77	ALA	0	-0.012	-0.011	40.469	0.001	0.001	0.000	0.000	0.000	0.000
31	A	78	GLN	0	-0.059	-0.030	42.201	0.001	0.001	0.000	0.000	0.000	0.000
32	A	79	LYS	1	0.854	0.922	44.144	0.027	0.027	0.000	0.000	0.000	0.000
33	A	80	GLY	0	0.023	0.019	45.205	0.001	0.001	0.000	0.000	0.000	0.000
34	A	81	PHE	0	-0.044	-0.030	44.139	0.000	0.000	0.000	0.000	0.000	0.000
35	A	82	GLN	0	0.013	0.009	47.877	0.001	0.001	0.000	0.000	0.000	0.000
36	A	83	ASP	-1	-0.861	-0.931	49.121	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	84	VAL	0	-0.041	-0.027	50.353	0.001	0.001	0.000	0.000	0.000	0.000
38	A	85	GLU	-1	-0.949	-0.965	52.750	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	86	ALA	0	0.019	0.005	54.675	0.001	0.001	0.000	0.000	0.000	0.000
40	A	87	GLN	0	-0.017	-0.009	53.206	0.001	0.001	0.000	0.000	0.000	0.000
41	A	88	ALA	0	0.021	0.019	56.821	0.001	0.001	0.000	0.000	0.000	0.000
42	A	89	ALA	0	0.006	0.006	58.621	0.001	0.001	0.000	0.000	0.000	0.000
43	A	90	THR	0	-0.017	-0.015	59.899	0.001	0.001	0.000	0.000	0.000	0.000
44	A	91	CYS	0	-0.061	-0.029	59.857	0.000	0.000	0.000	0.000	0.000	0.000
45	A	92	ASN	0	0.006	-0.002	62.675	0.000	0.000	0.000	0.000	0.000	0.000
46	A	93	HIS	0	0.011	0.004	64.795	0.001	0.001	0.000	0.000	0.000	0.000
47	A	94	THR	0	-0.018	-0.020	64.997	0.001	0.001	0.000	0.000	0.000	0.000
48	A	95	VAL	0	-0.011	-0.004	66.074	0.000	0.000	0.000	0.000	0.000	0.000
49	A	96	MET	0	0.001	-0.002	68.624	0.000	0.000	0.000	0.000	0.000	0.000
50	A	97	ALA	0	0.007	0.009	70.527	0.001	0.001	0.000	0.000	0.000	0.000
51	A	98	LEU	0	-0.015	-0.002	69.219	0.000	0.000	0.000	0.000	0.000	0.000
52	A	99	MET	0	-0.016	-0.002	72.364	0.000	0.000	0.000	0.000	0.000	0.000
53	A	100	ALA	0	0.028	0.018	74.762	0.000	0.000	0.000	0.000	0.000	0.000
54	A	101	SER	0	-0.071	-0.045	75.770	0.000	0.000	0.000	0.000	0.000	0.000
55	A	102	LEU	0	0.008	0.004	76.668	0.000	0.000	0.000	0.000	0.000	0.000
56	A	103	ASP	-1	-0.830	-0.916	78.820	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	104	ALA	0	-0.034	-0.016	80.726	0.000	0.000	0.000	0.000	0.000	0.000
58	A	105	GLU	-1	-0.912	-0.956	81.766	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	106	LYS	1	0.809	0.895	79.834	0.013	0.013	0.000	0.000	0.000	0.000
60	A	107	ALA	0	0.009	0.014	85.075	0.000	0.000	0.000	0.000	0.000	0.000
61	A	108	GLN	0	-0.024	-0.025	85.852	0.000	0.000	0.000	0.000	0.000	0.000
62	A	109	GLY	0	0.019	0.014	87.348	0.000	0.000	0.000	0.000	0.000	0.000
63	A	110	GLN	0	-0.085	-0.057	88.863	0.000	0.000	0.000	0.000	0.000	0.000
64	A	111	LYS	1	0.926	0.964	91.104	0.008	0.008	0.000	0.000	0.000	0.000
65	A	112	LYS	1	0.862	0.920	91.750	0.008	0.008	0.000	0.000	0.000	0.000
66	A	113	VAL	0	0.004	0.006	92.478	0.000	0.000	0.000	0.000	0.000	0.000
67	A	114	GLU	-1	-0.832	-0.910	94.261	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	115	GLU	-1	-0.871	-0.914	95.273	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	116	LEU	0	-0.033	-0.013	95.838	0.000	0.000	0.000	0.000	0.000	0.000
70	A	117	GLU	-1	-0.914	-0.961	98.046	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	118	GLY	0	0.027	0.029	101.012	0.000	0.000	0.000	0.000	0.000	0.000
72	A	119	GLU	-1	-0.901	-0.971	102.581	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	120	ILE	0	0.051	0.025	101.128	0.000	0.000	0.000	0.000	0.000	0.000
74	A	121	THR	0	-0.042	-0.015	104.698	0.000	0.000	0.000	0.000	0.000	0.000
75	A	122	THR	0	-0.024	-0.019	107.032	0.000	0.000	0.000	0.000	0.000	0.000
76	A	123	LEU	0	-0.052	-0.025	105.778	0.000	0.000	0.000	0.000	0.000	0.000
77	A	124	ASN	0	-0.052	-0.032	107.445	0.000	0.000	0.000	0.000	0.000	0.000
78	A	125	HIS	0	0.021	0.015	110.566	0.000	0.000	0.000	0.000	0.000	0.000
79	A	126	LYS	1	0.930	0.967	108.975	0.006	0.006	0.000	0.000	0.000	0.000
80	A	127	LEU	0	0.006	0.016	112.226	0.000	0.000	0.000	0.000	0.000	0.000
81	A	128	GLN	0	-0.023	-0.008	114.257	0.000	0.000	0.000	0.000	0.000	0.000
82	A	129	ASP	-1	-0.886	-0.938	116.981	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	130	ALA	0	-0.017	-0.011	117.833	0.000	0.000	0.000	0.000	0.000	0.000
84	A	131	SER	0	-0.042	-0.037	117.766	0.000	0.000	0.000	0.000	0.000	0.000
85	A	132	ALA	0	-0.014	-0.011	120.443	0.000	0.000	0.000	0.000	0.000	0.000
86	A	133	GLU	-1	-0.796	-0.880	122.818	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	134	VAL	0	-0.009	-0.008	122.276	0.000	0.000	0.000	0.000	0.000	0.000
88	A	135	GLU	-1	-0.839	-0.886	124.002	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	136	ARG	1	0.731	0.824	126.392	0.004	0.004	0.000	0.000	0.000	0.000
90	A	137	LEU	0	0.032	0.010	126.756	0.000	0.000	0.000	0.000	0.000	0.000
91	A	138	ARG	1	0.825	0.904	125.277	0.005	0.005	0.000	0.000	0.000	0.000
92	A	139	ARG	1	0.901	0.936	127.282	0.005	0.005	0.000	0.000	0.000	0.000
93	A	140	GLU	-1	-0.840	-0.892	132.731	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	141	ASN	0	0.036	0.016	133.282	0.000	0.000	0.000	0.000	0.000	0.000
95	A	142	GLN	0	-0.016	0.001	133.424	0.000	0.000	0.000	0.000	0.000	0.000
96	A	143	VAL	0	0.011	0.004	136.499	0.000	0.000	0.000	0.000	0.000	0.000
97	A	144	LEU	0	-0.026	-0.021	136.842	0.000	0.000	0.000	0.000	0.000	0.000
98	A	145	SER	0	-0.022	-0.024	137.761	0.000	0.000	0.000	0.000	0.000	0.000
99	A	146	VAL	0	0.000	0.006	140.374	0.000	0.000	0.000	0.000	0.000	0.000
100	A	147	ARG	1	0.951	0.979	141.385	0.004	0.004	0.000	0.000	0.000	0.000
101	A	148	ILE	0	-0.009	0.003	141.560	0.000	0.000	0.000	0.000	0.000	0.000
102	A	149	ALA	0	-0.044	-0.007	144.278	0.000	0.000	0.000	0.000	0.000	0.000
103	A	150	ASP	-1	-0.856	-0.940	146.136	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	151	LYS	1	0.853	0.940	147.779	0.003	0.003	0.000	0.000	0.000	0.000
105	A	152	LYS	1	0.885	0.940	147.000	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:48:ALA)