FMO DATABASE

FMODB ID: 22MNR

Calculation Name: 3CW2-K-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CW2

Chain ID: K

ChEMBL ID:

UniProt ID: Q97Z79

Base Structure: X-ray

Registration Date: 2023-03-14

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	128
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-988281.869414
FMO2-HF: Nuclear repulsion	935201.190398
FMO2-HF: Total energy	-53080.679016
FMO2-MP2: Total energy	-53230.259407

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(K:2:SER)

Summations of interaction energy for fragment #1(K:2: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.
-6.706	-4.797	-0.012	-0.93	-0.967	0.001

Interaction energy analysis for fragmet #1(K:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.018

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	K	4	GLU	-1	-0.903	-0.946	3.810	-2.345	-0.572	-0.012	-0.912	-0.850	0.001
4	K	5	LYS	1	0.931	0.958	6.451	1.414	1.414	0.000	0.000	0.000	0.000
5	K	6	GLU	-1	-0.847	-0.930	6.481	-4.645	-4.645	0.000	0.000	0.000	0.000
6	K	7	TYR	0	-0.024	-0.001	5.934	0.182	0.182	0.000	0.000	0.000	0.000
7	K	8	VAL	0	-0.005	-0.008	7.026	0.516	0.516	0.000	0.000	0.000	0.000
8	K	9	GLU	-1	-0.796	-0.896	6.370	-3.612	-3.612	0.000	0.000	0.000	0.000
9	K	10	MET	0	-0.023	-0.011	3.978	0.780	0.916	0.000	-0.018	-0.117	0.000
10	K	11	LEU	0	-0.056	-0.015	7.852	0.463	0.463	0.000	0.000	0.000	0.000
11	K	12	ASP	-1	-0.828	-0.924	10.908	-0.706	-0.706	0.000	0.000	0.000	0.000
12	K	13	ARG	1	0.924	0.983	8.765	0.414	0.414	0.000	0.000	0.000	0.000
13	K	14	LEU	0	-0.068	-0.030	12.235	0.182	0.182	0.000	0.000	0.000	0.000
14	K	15	TYR	0	0.002	-0.023	13.920	0.140	0.140	0.000	0.000	0.000	0.000
15	K	16	SER	0	-0.029	-0.035	15.064	0.084	0.084	0.000	0.000	0.000	0.000
16	K	17	LYS	1	0.803	0.887	15.752	0.142	0.142	0.000	0.000	0.000	0.000
17	K	18	LEU	0	0.004	0.011	17.693	0.048	0.048	0.000	0.000	0.000	0.000
18	K	19	PRO	0	0.042	0.005	19.985	0.038	0.038	0.000	0.000	0.000	0.000
19	K	20	GLU	-1	-0.839	-0.892	20.530	-0.057	-0.057	0.000	0.000	0.000	0.000
20	K	21	LYS	1	0.866	0.923	17.979	0.185	0.185	0.000	0.000	0.000	0.000
21	K	22	GLY	0	0.014	0.025	24.022	0.001	0.001	0.000	0.000	0.000	0.000
22	K	23	ARG	1	0.911	0.946	25.500	0.120	0.120	0.000	0.000	0.000	0.000
23	K	24	LYS	1	0.879	0.960	26.294	0.063	0.063	0.000	0.000	0.000	0.000
24	K	25	GLU	-1	-0.741	-0.871	26.124	-0.042	-0.042	0.000	0.000	0.000	0.000
25	K	26	GLY	0	0.028	0.015	30.025	-0.011	-0.011	0.000	0.000	0.000	0.000
26	K	27	THR	0	-0.054	-0.024	33.203	0.010	0.010	0.000	0.000	0.000	0.000
27	K	28	GLN	0	0.004	-0.011	33.458	-0.015	-0.015	0.000	0.000	0.000	0.000
28	K	29	SER	0	-0.031	-0.026	37.897	0.003	0.003	0.000	0.000	0.000	0.000
29	K	30	LEU	0	0.035	0.027	41.099	0.004	0.004	0.000	0.000	0.000	0.000
30	K	31	PRO	0	0.032	0.031	41.938	0.003	0.003	0.000	0.000	0.000	0.000
31	K	32	ASN	0	-0.020	-0.024	43.812	0.006	0.006	0.000	0.000	0.000	0.000
32	K	33	MET	0	0.025	0.013	46.727	-0.001	-0.001	0.000	0.000	0.000	0.000
33	K	34	ILE	0	-0.046	-0.007	50.072	0.002	0.002	0.000	0.000	0.000	0.000
34	K	35	ILE	0	-0.004	-0.009	52.655	-0.002	-0.002	0.000	0.000	0.000	0.000
35	K	36	LEU	0	-0.002	-0.002	55.724	0.002	0.002	0.000	0.000	0.000	0.000
36	K	37	ASN	0	-0.010	-0.003	58.404	0.000	0.000	0.000	0.000	0.000	0.000
37	K	38	ILE	0	0.038	0.022	60.745	0.000	0.000	0.000	0.000	0.000	0.000
38	K	39	GLY	0	0.017	0.009	63.459	0.000	0.000	0.000	0.000	0.000	0.000
39	K	40	ASN	0	-0.013	0.008	66.545	0.000	0.000	0.000	0.000	0.000	0.000
40	K	41	THR	0	-0.041	-0.035	61.298	0.001	0.001	0.000	0.000	0.000	0.000
41	K	42	THR	0	-0.054	-0.026	58.078	-0.001	-0.001	0.000	0.000	0.000	0.000
42	K	43	ILE	0	0.011	0.013	59.468	0.001	0.001	0.000	0.000	0.000	0.000
43	K	44	ILE	0	-0.026	-0.001	53.039	-0.001	-0.001	0.000	0.000	0.000	0.000
44	K	45	ARG	1	0.952	0.968	56.892	0.020	0.020	0.000	0.000	0.000	0.000
45	K	46	ASN	0	-0.046	-0.028	51.630	0.003	0.003	0.000	0.000	0.000	0.000
46	K	47	PHE	0	0.014	-0.012	50.749	-0.001	-0.001	0.000	0.000	0.000	0.000
47	K	48	ALA	0	0.036	0.010	51.719	0.001	0.001	0.000	0.000	0.000	0.000
48	K	49	GLU	-1	-0.852	-0.904	49.996	-0.018	-0.018	0.000	0.000	0.000	0.000
49	K	50	TYR	0	-0.019	-0.034	43.765	0.001	0.001	0.000	0.000	0.000	0.000
50	K	51	CYS	0	0.002	0.007	46.427	0.000	0.000	0.000	0.000	0.000	0.000
51	K	52	ASP	-1	-0.842	-0.927	46.465	0.004	0.004	0.000	0.000	0.000	0.000
52	K	53	ARG	1	0.872	0.952	43.100	0.027	0.027	0.000	0.000	0.000	0.000
53	K	54	ILE	0	-0.055	-0.009	41.993	-0.002	-0.002	0.000	0.000	0.000	0.000
54	K	55	ARG	1	0.854	0.918	41.026	-0.018	-0.018	0.000	0.000	0.000	0.000
55	K	56	ARG	1	0.963	0.984	43.846	-0.019	-0.019	0.000	0.000	0.000	0.000
56	K	57	GLU	-1	-0.747	-0.877	47.591	0.007	0.007	0.000	0.000	0.000	0.000
57	K	58	ASP	-1	-0.814	-0.913	45.732	0.010	0.010	0.000	0.000	0.000	0.000
58	K	59	LYS	1	0.842	0.927	49.109	-0.007	-0.007	0.000	0.000	0.000	0.000
59	K	60	ILE	0	-0.068	-0.039	49.730	-0.001	-0.001	0.000	0.000	0.000	0.000
60	K	61	CYS	0	-0.053	-0.026	45.324	0.001	0.001	0.000	0.000	0.000	0.000
61	K	62	MET	0	0.019	0.022	48.081	-0.002	-0.002	0.000	0.000	0.000	0.000
62	K	63	LYS	1	0.839	0.921	49.643	-0.001	-0.001	0.000	0.000	0.000	0.000
63	K	64	TYR	0	-0.023	-0.008	49.398	-0.001	-0.001	0.000	0.000	0.000	0.000
64	K	65	LEU	0	0.027	0.024	45.441	0.001	0.001	0.000	0.000	0.000	0.000
65	K	66	LEU	0	-0.002	0.009	49.539	-0.001	-0.001	0.000	0.000	0.000	0.000
66	K	67	LYS	1	0.870	0.929	52.135	-0.009	-0.009	0.000	0.000	0.000	0.000
67	K	68	GLU	-1	-0.791	-0.880	53.452	-0.004	-0.004	0.000	0.000	0.000	0.000
68	K	69	LEU	0	-0.054	-0.035	56.589	0.000	0.000	0.000	0.000	0.000	0.000
69	K	70	ALA	0	-0.014	0.001	59.600	0.001	0.001	0.000	0.000	0.000	0.000
70	K	71	ALA	0	-0.021	-0.001	58.973	-0.001	-0.001	0.000	0.000	0.000	0.000
71	K	72	PRO	0	-0.004	-0.004	60.378	0.001	0.001	0.000	0.000	0.000	0.000
72	K	73	GLY	0	0.019	0.018	61.536	-0.001	-0.001	0.000	0.000	0.000	0.000
73	K	74	ASN	0	-0.065	-0.047	57.874	0.000	0.000	0.000	0.000	0.000	0.000
74	K	75	VAL	0	0.010	0.003	54.072	-0.001	-0.001	0.000	0.000	0.000	0.000
75	K	76	ASP	-1	-0.820	-0.914	57.344	0.006	0.006	0.000	0.000	0.000	0.000
76	K	77	ASP	-1	-0.876	-0.923	60.101	-0.005	-0.005	0.000	0.000	0.000	0.000
77	K	78	LYS	1	0.847	0.914	58.040	0.008	0.008	0.000	0.000	0.000	0.000
78	K	79	GLY	0	-0.009	0.007	56.432	0.000	0.000	0.000	0.000	0.000	0.000
79	K	80	GLU	-1	-0.784	-0.905	54.619	0.000	0.000	0.000	0.000	0.000	0.000
80	K	81	LEU	0	-0.033	-0.017	56.026	-0.001	-0.001	0.000	0.000	0.000	0.000
81	K	82	VAL	0	0.018	0.014	60.180	-0.001	-0.001	0.000	0.000	0.000	0.000
82	K	83	ILE	0	0.039	0.002	63.624	-0.001	-0.001	0.000	0.000	0.000	0.000
83	K	84	GLN	0	0.047	0.028	64.547	0.000	0.000	0.000	0.000	0.000	0.000
84	K	85	GLY	0	0.028	0.017	60.620	0.001	0.001	0.000	0.000	0.000	0.000
85	K	86	LYS	1	0.917	0.940	59.165	0.003	0.003	0.000	0.000	0.000	0.000
86	K	87	PHE	0	0.007	0.014	53.431	-0.001	-0.001	0.000	0.000	0.000	0.000
87	K	88	SER	0	0.021	0.012	58.640	-0.001	-0.001	0.000	0.000	0.000	0.000
88	K	89	SER	0	-0.030	-0.011	56.908	-0.001	-0.001	0.000	0.000	0.000	0.000
89	K	90	GLN	0	0.084	0.030	57.620	0.000	0.000	0.000	0.000	0.000	0.000
90	K	91	VAL	0	0.014	0.010	51.547	-0.002	-0.002	0.000	0.000	0.000	0.000
91	K	92	ILE	0	0.047	0.023	50.086	0.001	0.001	0.000	0.000	0.000	0.000
92	K	93	ASN	0	0.022	0.002	45.161	-0.001	-0.001	0.000	0.000	0.000	0.000
93	K	94	THR	0	-0.004	-0.024	47.679	0.000	0.000	0.000	0.000	0.000	0.000
94	K	95	LEU	0	-0.041	-0.013	46.278	0.002	0.002	0.000	0.000	0.000	0.000
95	K	96	MET	0	0.004	0.020	42.146	0.000	0.000	0.000	0.000	0.000	0.000
96	K	97	GLU	-1	-0.833	-0.924	42.364	-0.015	-0.015	0.000	0.000	0.000	0.000
97	K	98	ARG	1	0.791	0.871	43.273	0.007	0.007	0.000	0.000	0.000	0.000
98	K	99	PHE	0	0.040	0.013	42.329	0.004	0.004	0.000	0.000	0.000	0.000
99	K	100	LEU	0	-0.057	-0.007	37.566	0.000	0.000	0.000	0.000	0.000	0.000
100	K	101	LYS	1	0.829	0.888	37.927	0.013	0.013	0.000	0.000	0.000	0.000
101	K	102	ALA	0	-0.004	0.014	38.694	0.004	0.004	0.000	0.000	0.000	0.000
102	K	103	TYR	0	0.025	0.020	37.774	-0.002	-0.002	0.000	0.000	0.000	0.000
103	K	104	VAL	0	-0.005	-0.009	40.117	0.005	0.005	0.000	0.000	0.000	0.000
104	K	105	GLU	-1	-0.843	-0.932	36.037	0.005	0.005	0.000	0.000	0.000	0.000
105	K	106	CYS	0	0.000	0.003	33.583	-0.004	-0.004	0.000	0.000	0.000	0.000
106	K	107	SER	0	-0.061	-0.020	30.174	0.003	0.003	0.000	0.000	0.000	0.000
107	K	108	THR	0	-0.091	-0.060	27.797	-0.002	-0.002	0.000	0.000	0.000	0.000
108	K	109	CYS	0	-0.049	-0.010	25.040	-0.009	-0.009	0.000	0.000	0.000	0.000
109	K	110	LYS	1	0.765	0.859	27.762	0.015	0.015	0.000	0.000	0.000	0.000
110	K	111	SER	0	-0.027	-0.024	26.365	0.001	0.001	0.000	0.000	0.000	0.000
111	K	112	LEU	0	-0.030	-0.017	26.459	0.003	0.003	0.000	0.000	0.000	0.000
112	K	113	ASP	-1	-0.666	-0.786	27.413	0.057	0.057	0.000	0.000	0.000	0.000
113	K	114	THR	0	-0.023	-0.038	28.173	0.006	0.006	0.000	0.000	0.000	0.000
114	K	115	ILE	0	-0.047	-0.022	30.436	0.000	0.000	0.000	0.000	0.000	0.000
115	K	116	LEU	0	0.004	0.003	33.603	-0.006	-0.006	0.000	0.000	0.000	0.000
116	K	117	LYS	1	0.900	0.954	31.070	-0.076	-0.076	0.000	0.000	0.000	0.000
117	K	118	LYS	1	0.895	0.932	34.367	-0.016	-0.016	0.000	0.000	0.000	0.000
118	K	119	GLU	-1	-0.875	-0.922	36.201	0.016	0.016	0.000	0.000	0.000	0.000
119	K	120	LYS	1	0.923	0.969	37.271	-0.054	-0.054	0.000	0.000	0.000	0.000
120	K	121	LYS	1	1.013	0.999	40.697	-0.045	-0.045	0.000	0.000	0.000	0.000
121	K	122	SER	0	0.000	-0.001	39.763	0.000	0.000	0.000	0.000	0.000	0.000
122	K	123	TRP	0	0.039	0.000	32.406	0.006	0.006	0.000	0.000	0.000	0.000
123	K	124	TYR	0	-0.005	0.006	39.070	0.001	0.001	0.000	0.000	0.000	0.000
124	K	125	ILE	0	0.002	0.001	41.869	0.000	0.000	0.000	0.000	0.000	0.000
125	K	126	VAL	0	0.051	0.021	41.784	0.001	0.001	0.000	0.000	0.000	0.000
126	K	127	CYS	0	-0.047	-0.014	36.506	-0.001	-0.001	0.000	0.000	0.000	0.000
127	K	128	LEU	0	0.011	0.004	37.784	0.005	0.005	0.000	0.000	0.000	0.000
128	K	129	ALA	0	0.006	0.019	32.319	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(K:2:SER)